3-[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Formula:C21H14N4O5S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid is a drug-like molecule.
| MolName | 3-[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid |
| MolecularFormula | C21H14N4O5S |
| Smiles | [O-][N+](c(cc1)cc2c1sc(C(N/N=C\c1cccn1-c1cc(C(O)=O)ccc1)=O)c2)=O |
| InChI | InChI=1S/C21H14N4O5S/c26-20(19-11-14-10-16(25(29)30)6-7-18(14)31-19)23-22-12-17-5-2-8-24(17)15-4-1-3-13(9-15)21(27)28/h1-12H,(H,23,26)(H,27,28) |
| InChIK | MPVUVFAOCVMTDS-UHFFFAOYSA-N |
| TotalMolweight | 434.431 |
| Molweight | 434.431 |
| MonoisotopicMass | 434.068491 |
| CLogP | 2.9252 |
| CLogS | -7.88 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 314.26 |
| Relative PSA | 0.38121 |
| PolarSurfaceArea | 157.75 |
| Druglikeness | 1.2673 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.58065 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 20 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 3-[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid | 2 - 3-[2-[(Z)-[(5-nitro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off