(3Z)-7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid
Formula:C29H22N6O8S2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(3Z)-7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid is not a drug-like molecule.
| MolName | (3Z)-7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid |
| MolecularFormula | C29H22N6O8S2 |
| Smiles | Nc(cc1)ccc1C(Nc(cc1)cc(C=C(/C2=N\Nc(cc3)ccc3/N=N/c(cc3)ccc3S(O)(=O)=O)S(O)(=O)=O)c1C2=O)=O |
| InChI | InChI=1S/C29H22N6O8S2/c30-19-3-1-17(2-4-19)29(37)31-23-11-14-25-18(15-23)16-26(45(41,42)43)27(28(25)36)35-34-21-7-5-20(6-8-21)32-33-22-9-12-24(13-10-22)44(38,39)40/h1-16,34H,30H2,(H,31,37)(H,38,39,40)(H,41,42,43) |
| InChIK | YCYWTYRKECJXFY-UHFFFAOYSA-N |
| TotalMolweight | 646.66 |
| Molweight | 646.66 |
| MonoisotopicMass | 646.094054 |
| CLogP | 2.9742 |
| CLogS | -6.085 |
| H Acceptors | 14 |
| H Donors | 5 |
| TotalSurfaceArea | 446.54 |
| Relative PSA | 0.40794 |
| PolarSurfaceArea | 246.8 |
| Druglikeness | -17.363 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 45 |
| NonCHAtoms | 16 |
| Electronegative Atoms | 16 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 4 |
| Symmetricatoms | 8 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - (3Z)-7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid | 2 - (3Z)-7-[(4-aminobenzoyl)amino]-4-oxo-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]hydrazinylidene]naphthalene-2-sulfonic acid
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