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3DMET: B00826
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| Entry |
B00826 |
| Name |
4-(2-Amino-5-hydroxyphenyl)-2,4-dioxobutanoate |
| Formula |
C10H9NO5 |
| Weight |
223.0481 |
| Canonical SMILES |
Nc1ccc(O)cc1C(=O)CC(=O)C(=O)O |
| InChI |
1/C10H9NO5/c11-7-2-1-5(12)3-6(7)8(13)4-9(14)10(15)16/h1-3,12H,4,11H2,(H,15,16) |
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2D and 3D structures/descriptors
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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 |
0
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| Weight |
223.1839947
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| LogP(o/w) |
-0.164
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| SlogP |
0.2009
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| LogS |
-1.25783
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| SMR |
5.41095
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| TPSA (A2) |
117.69
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| Number of rings |
1
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| Number of atoms |
25
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| Chiral atoms |
0
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| H-bond acceptor |
5
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| H-bond donor |
4
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
6
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| Heavy atoms |
16
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| Number of bonds |
25
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| Single bonds |
16
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| Rotatable single bonds |
4
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
190.5
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| ASA (A2) |
407.9868296
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| VSA (A2) |
224.6880867
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| Density |
1.171569527
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| Diameter |
8
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| Dipole (debye) |
1.180269381
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| Globularity |
0.02383767621
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| Potential energy (kcal/mol) |
88.1913741
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| angle bend energy |
13.40749479
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| electrostatic energy |
-10.29457023
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| non-bond energy |
15.76126574
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| out-of-plane energy |
36.65547995
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| solvation energy |
-32.93660906
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| bond stretch-bend energy |
1.446383732
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| torsion energy |
13.36682497
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| Van del Waals energy |
26.05583597
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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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| judged as |
Completely same chiraliry
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