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3DMET: B00046
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| Entry |
B00046 |
| Name |
Citrate; Citric acid; 2-Hydroxy-1,2,3-propanetricarboxylic acid; 2-Hydroxytricarballylic acid |
| Formula |
C6H8O7 |
| Weight |
192.027 |
| Canonical SMILES |
OC(CC(=O)[OH-])(CC(=O)[OH-])C(=O)[OH-] |
| InChI |
1/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h7,9,11,13H,1-2H2/q-3 |
| CASRN® |
77-92-9 |
| COMPOUND |
C00158 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-3
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| Weight |
189.099
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| LogP(o/w) |
-1.163
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| SlogP |
-5.2526
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| LogS |
0.07929
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| SMR |
2.92048
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| TPSA (A2) |
140.62
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| Number of rings |
0
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| Number of atoms |
18
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
6
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
13
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| Number of bonds |
17
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| Single bonds |
14
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| Rotatable single bonds |
5
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
147.75
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| ASA (A2) |
341.299
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| VSA (A2) |
185.641
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| Density |
1.30032
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.196665
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| Potential energy (kcal/mol) |
23.8653
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| angle bend energy |
21.05
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| electrostatic energy |
-31.5393
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| non-bond energy |
-17.476
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| out-of-plane energy |
0.00337578
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| solvation energy |
-574.371
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| bond stretch-bend energy |
-3.84534
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| torsion energy |
6.52716
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| Van del Waals energy |
14.0633
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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