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3DMET: B00892
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| Entry |
B00892 |
| Name |
2-Methyl-3-hydroxy-5-formylpyridine-4-carboxylate; 5-Formyl-3-hydroxy-2-methylpyridine-4-carboxylate |
| Formula |
C8H7NO4 |
| Weight |
181.0375 |
| Canonical SMILES |
Cc1ncc(C=O)c(C(=O)O)c1O |
| InChI |
1/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13) |
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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 |
181.1469958
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| LogP(o/w) |
0.222
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| SlogP |
0.60632
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| LogS |
-0.05369
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| SMR |
4.29856
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| TPSA (A2) |
87.49
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| Number of rings |
1
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| Number of atoms |
20
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| Chiral atoms |
0
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| H-bond acceptor |
5
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| H-bond donor |
3
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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 |
13
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| Number of bonds |
20
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| Single bonds |
12
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| Rotatable single bonds |
2
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
6
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| Volume (A3) |
155
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| ASA (A2) |
343.349725
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| VSA (A2) |
180.8765967
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| Density |
1.168690296
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| Diameter |
6
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| Dipole (debye) |
1.31114939
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| Globularity |
0.02417763725
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| Potential energy (kcal/mol) |
28.24067005
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| angle bend energy |
13.27722612
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| electrostatic energy |
-23.27431472
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| non-bond energy |
1.466543617
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| out-of-plane energy |
0.01164579052
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| solvation energy |
-17.96305654
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| bond stretch-bend energy |
3.912145658
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| torsion energy |
4.52626989
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| Van del Waals energy |
24.74085834
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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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