2-chloro-5-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid
Formula:C18H17N4O4Cl
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
2-chloro-5-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid is a drug-like molecule.
| MolName | 2-chloro-5-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid |
| MolecularFormula | C18H17N4O4Cl |
| Smiles | [O-][N+](c(cc(/C=N\Nc(cc1)cc(C(O)=O)c1Cl)cc1)c1N1CCCC1)=O |
| InChI | InChI=1S/C18H17ClN4O4/c19-15-5-4-13(10-14(15)18(24)25)21-20-11-12-3-6-16(17(9-12)23(26)27)22-7-1-2-8-22/h3-6,9-11,21H,1-2,7-8H2,(H,24,25) |
| InChIK | AMKSKSWNAPABNG-UHFFFAOYSA-N |
| TotalMolweight | 388.81 |
| Molweight | 388.81 |
| MonoisotopicMass | 388.093833 |
| CLogP | 4.5014 |
| CLogS | -5.08 |
| H Acceptors | 8 |
| H Donors | 2 |
| TotalSurfaceArea | 284.27 |
| Relative PSA | 0.29226 |
| PolarSurfaceArea | 110.75 |
| Druglikeness | -1.2688 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-chloro-5-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid | 2 - 2-chloro-5-[(2Z)-2-[(3-nitro-4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]benzoic acid
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