2-[3-[(E)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]acetic acid
Formula:C16H13N5O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(E)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(E)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]acetic acid |
| MolecularFormula | C16H13N5O4 |
| Smiles | [O-][N+](c(cc1)cnc1N/N=C/c1cn(CC(O)=O)c2c1cccc2)=O |
| InChI | InChI=1S/C16H13N5O4/c22-16(23)10-20-9-11(13-3-1-2-4-14(13)20)7-18-19-15-6-5-12(8-17-15)21(24)25/h1-9H,10H2,(H,17,19)(H,22,23) |
| InChIK | FTAMQRRWPGJGID-UHFFFAOYSA-N |
| TotalMolweight | 339.31 |
| Molweight | 339.31 |
| MonoisotopicMass | 339.096755 |
| CLogP | 2.4217 |
| CLogS | -3.007 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 253.33 |
| Relative PSA | 0.38436 |
| PolarSurfaceArea | 125.33 |
| Druglikeness | -6.8161 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[3-[(E)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(E)-[(5-nitropyridin-2-yl)hydrazinylidene]methyl]indol-1-yl]acetic acid
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