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3DMET: B00126
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| Entry |
B00126 |
| Name |
Homogentisate; Homogentisic acid; 2,5-Dihydroxyphenylacetic acid; 2,5-Dihydroxyphenylacetate |
| Formula |
C8H8O4 |
| Weight |
168.042 |
| Canonical SMILES |
Oc1ccc(O)c(CC(=O)[OH-])c1 |
| InChI |
1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-11H,4H2/q-1 |
| CASRN® |
451-13-8 |
| COMPOUND |
C00544 |
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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 |
-1
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| Weight |
167.14
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| LogP(o/w) |
1.211
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| SlogP |
-0.60983
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| LogS |
-0.9523
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| SMR |
3.84826
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| TPSA (A2) |
80.59
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| Number of rings |
1
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| Number of atoms |
19
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| Chiral atoms |
0
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| H-bond acceptor |
2
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| H-bond donor |
2
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| Acidic atoms |
2
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
12
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| Number of bonds |
19
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| Single bonds |
12
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| Rotatable single bonds |
2
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
149.75
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| ASA (A2) |
343.97
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| VSA (A2) |
179.644
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| Density |
1.12286
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| Diameter |
6
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| Dipole (debye) |
0
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| Globularity |
0.0911117
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| Potential energy (kcal/mol) |
6.78346
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| angle bend energy |
9.29963
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| electrostatic energy |
-30.2761
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| non-bond energy |
-11.1562
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| out-of-plane energy |
0.00230005
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| solvation energy |
-133.854
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| bond stretch-bend energy |
-0.459833
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| torsion energy |
0.620423
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| Van del Waals energy |
19.12
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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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