(E)-2-amino-3-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
Formula:C13H9N5O2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-amino-3-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-amino-3-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile |
| MolecularFormula | C13H9N5O2 |
| Smiles | N/C(/C#N)=C(\C#N)/N=C/C=C/c(cccc1)c1[N+]([O-])=O |
| InChI | InChI=1S/C13H9N5O2/c14-8-11(16)12(9-15)17-7-3-5-10-4-1-2-6-13(10)18(19)20/h1-7H,16H2 |
| InChIK | BCEFHFNMUIVPGQ-UHFFFAOYSA-N |
| TotalMolweight | 267.247 |
| Molweight | 267.247 |
| MonoisotopicMass | 267.075625 |
| CLogP | -1.3851 |
| CLogS | -4.101 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 223.05 |
| Relative PSA | 0.37803 |
| PolarSurfaceArea | 131.78 |
| Druglikeness | -10.547 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| BasicNitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-2-amino-3-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile | 2 - (E)-2-amino-3-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]but-2-enedinitrile
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