4-[2-[(Z)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C20H16N4O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(Z)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 4-[2-[(Z)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C20H16N4O5 |
| Smiles | [O-][N+](c1c(CC(N/N=C\c2cccn2-c(cc2)ccc2C(O)=O)=O)cccc1)=O |
| InChI | InChI=1S/C20H16N4O5/c25-19(12-15-4-1-2-6-18(15)24(28)29)22-21-13-17-5-3-11-23(17)16-9-7-14(8-10-16)20(26)27/h1-11,13H,12H2,(H,22,25)(H,26,27) |
| InChIK | KOUDUVAITHQSDN-UHFFFAOYSA-N |
| TotalMolweight | 392.37 |
| Molweight | 392.37 |
| MonoisotopicMass | 392.112071 |
| CLogP | 2.0021 |
| CLogS | -6.496 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 297.48 |
| Relative PSA | 0.33427 |
| PolarSurfaceArea | 129.51 |
| Druglikeness | 0.21202 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58621 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 4-[2-[(Z)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 4-[2-[(Z)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
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