(E)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]but-2-enedinitrile
Formula:C15H15N5Cl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]but-2-enedinitrile |
| MolecularFormula | C15H15N5Cl2 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C15H15Cl2N5/c16-5-7-22(8-6-17)13-3-1-12(2-4-13)11-21-15(10-19)14(20)9-18/h1-4,11H,5-8,20H2 |
| InChIK | LGPBCPZUKQPRRC-UHFFFAOYSA-N |
| TotalMolweight | 336.225 |
| Molweight | 336.225 |
| MonoisotopicMass | 335.070449 |
| CLogP | 2.6365 |
| CLogS | -4.787 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 269.06 |
| Relative PSA | 0.21352 |
| PolarSurfaceArea | 89.2 |
| Druglikeness | -1.4926 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 4 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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