3-[[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
Formula:C26H18N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid is a drug-like molecule.
| MolName | 3-[[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid |
| MolecularFormula | C26H18N4O5S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cn(Cc3cc(C(O)=O)ccc3)c3c1cccc3)=O)c2)=O |
| InChI | InChI=1S/C26H18N4O5S/c31-25(24-12-18-11-20(30(34)35)8-9-23(18)36-24)28-27-13-19-15-29(22-7-2-1-6-21(19)22)14-16-4-3-5-17(10-16)26(32)33/h1-13,15H,14H2,(H,28,31)(H,32,33) |
| InChIK | FIMACRFBELQYDH-UHFFFAOYSA-N |
| TotalMolweight | 498.518 |
| Molweight | 498.518 |
| MonoisotopicMass | 498.099791 |
| CLogP | 4.216 |
| CLogS | -6.521 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 362.62 |
| Relative PSA | 0.33037 |
| PolarSurfaceArea | 157.75 |
| Druglikeness | 1.9833 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.55556 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 3-[[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid | 2 - 3-[[3-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]indol-1-yl]methyl]benzoic acid
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