2-[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid
Formula:C20H14N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid is a drug-like molecule.
| MolName | 2-[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid |
| MolecularFormula | C20H14N4O5S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cn(CC(O)=O)c3c1cccc3)=O)c2)=O |
| InChI | InChI=1S/C20H14N4O5S/c25-19(26)11-23-10-13(15-3-1-2-4-16(15)23)9-21-22-20(27)18-8-12-7-14(24(28)29)5-6-17(12)30-18/h1-10H,11H2,(H,22,27)(H,25,26) |
| InChIK | ALIATPAVFFRIKG-UHFFFAOYSA-N |
| TotalMolweight | 422.42 |
| Molweight | 422.42 |
| MonoisotopicMass | 422.068491 |
| CLogP | 2.3531 |
| CLogS | -5.198 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 302.86 |
| Relative PSA | 0.39556 |
| PolarSurfaceArea | 157.75 |
| Druglikeness | -3.6743 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid | 2 - 2-[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]acetic acid
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