2-[(2E)-2-[7-[(3-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-5-phenyldiazenylbenzoic acid
Formula:C30H22N6O7S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
2-[(2E)-2-[7-[(3-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-5-phenyldiazenylbenzoic acid is not a drug-like molecule.
| MolName | 2-[(2E)-2-[7-[(3-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-5-phenyldiazenylbenzoic acid |
| MolecularFormula | C30H22N6O7S |
| Smiles | Nc1cccc(C(Nc(cc2)cc(C(/C3=N\Nc(ccc(/N=N/c4ccccc4)c4)c4C(O)=O)=O)c2C=C3S(O)(=O)=O)=O)c1 |
| InChI | InChI=1S/C30H22N6O7S/c31-19-6-4-5-18(13-19)29(38)32-21-10-9-17-14-26(44(41,42)43)27(28(37)23(17)15-21)36-35-25-12-11-22(16-24(25)30(39)40)34-33-20-7-2-1-3-8-20/h1-16,35H,31H2,(H,32,38)(H,39,40)(H,41,42,43) |
| InChIK | RJYQQVSLBZKJMB-UHFFFAOYSA-N |
| TotalMolweight | 610.606 |
| Molweight | 610.606 |
| MonoisotopicMass | 610.127069 |
| CLogP | 4.6886 |
| CLogS | -7.492 |
| H Acceptors | 13 |
| H Donors | 5 |
| TotalSurfaceArea | 435.71 |
| Relative PSA | 0.38241 |
| PolarSurfaceArea | 221.35 |
| Druglikeness | -11.166 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.52273 |
| Fragments | 1 |
| Non HAtoms | 44 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| Rotatable Bond | 8 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 2 |
| StereoCon |
Click to Load Molecule:
1 - 2-[(2E)-2-[7-[(3-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-5-phenyldiazenylbenzoic acid | 2 - 2-[(2E)-2-[7-[(3-aminobenzoyl)amino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]-5-phenyldiazenylbenzoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off