[(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 2-chlorobenzoate
Formula:C18H13N4O2Cl3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 2-chlorobenzoate is a drug-like molecule.
| MolName | [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 2-chlorobenzoate |
| MolecularFormula | C18H13N4O2Cl3 |
| Smiles | N/C(/c1cc(Cn(cn2)c(Cl)c2Cl)ccc1)=N/OC(c(cccc1)c1Cl)=O |
| InChI | InChI=1S/C18H13Cl3N4O2/c19-14-7-2-1-6-13(14)18(26)27-24-17(22)12-5-3-4-11(8-12)9-25-10-23-15(20)16(25)21/h1-8,10H,9H2,(H2,22,24) |
| InChIK | RWIBMUAQBVRYBN-UHFFFAOYSA-N |
| TotalMolweight | 423.686 |
| Molweight | 423.686 |
| MonoisotopicMass | 422.010407 |
| CLogP | 4.7354 |
| CLogS | -4.538 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 300 |
| Relative PSA | 0.22553 |
| PolarSurfaceArea | 82.5 |
| Druglikeness | 0.098325 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | 1,2-dihalo-alkene |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 2-chlorobenzoate | 2 - [(E)-[amino-[3-[(4,5-dichloroimidazol-1-yl)methyl]phenyl]methylidene]amino] 2-chlorobenzoate
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