(E)-3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
Formula:C27H23N4O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile is not a drug-like molecule.
| MolName | (E)-3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile |
| MolecularFormula | C27H23N4O4Br |
| Smiles | N#C/C(/C(N(CC1)CCN1c1ccccc1)=O)=C\c(cc1)cc(Br)c1OCc1cc([N+]([O-])=O)ccc1 |
| InChI | InChI=1S/C27H23BrN4O4/c28-25-17-20(9-10-26(25)36-19-21-5-4-8-24(16-21)32(34)35)15-22(18-29)27(33)31-13-11-30(12-14-31)23-6-2-1-3-7-23/h1-10,15-17H,11-14,19H2 |
| InChIK | UQWFEPWBGKZRKP-UHFFFAOYSA-N |
| TotalMolweight | 547.408 |
| Molweight | 547.408 |
| MonoisotopicMass | 546.090267 |
| CLogP | 4.2714 |
| CLogS | -5.95 |
| H Acceptors | 8 |
| TotalSurfaceArea | 385.15 |
| Relative PSA | 0.19244 |
| PolarSurfaceArea | 102.39 |
| Druglikeness | -3.9636 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| Aromatic Amines | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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