4-amino-3-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Formula:C25H19N5O3S
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
4-amino-3-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is a drug-like molecule.
| MolName | 4-amino-3-[[3-[(E)-2-(1H-benzimidazol-2-yl)ethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid |
| MolecularFormula | C25H19N5O3S |
| Smiles | Nc(c1ccccc1c(S(O)(=O)=O)c1)c1/N=N/c1cc(/C=C/c2nc(cccc3)c3[nH]2)ccc1 |
| InChI | InChI=1S/C25H19N5O3S/c26-25-19-9-2-1-8-18(19)23(34(31,32)33)15-22(25)30-29-17-7-5-6-16(14-17)12-13-24-27-20-10-3-4-11-21(20)28-24/h1-15H,26H2,(H,27,28)(H,31,32,33) |
| InChIK | CRCOCKHORNPKSY-UHFFFAOYSA-N |
| TotalMolweight | 469.524 |
| Molweight | 469.524 |
| MonoisotopicMass | 469.12086 |
| CLogP | 3.6753 |
| CLogS | -6.027 |
| H Acceptors | 8 |
| H Donors | 3 |
| TotalSurfaceArea | 343.28 |
| Relative PSA | 0.30567 |
| PolarSurfaceArea | 142.17 |
| Druglikeness | -4.8588 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | azo |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 25 |
| Sp3Atoms | 3 |
| Symmetricatoms | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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