(E)-3-(4-chloro-3-nitroanilino)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-en-1-one
Formula:C22H15N2O4Cl3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chloro-3-nitroanilino)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-en-1-one is a drug-like molecule.
| MolName | (E)-3-(4-chloro-3-nitroanilino)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-en-1-one |
| MolecularFormula | C22H15N2O4Cl3 |
| Smiles | [O-][N+](c(cc(cc1)N/C=C/C(c2cccc(OCc(ccc(Cl)c3)c3Cl)c2)=O)c1Cl)=O |
| InChI | InChI=1S/C22H15Cl3N2O4/c23-16-5-4-15(20(25)11-16)13-31-18-3-1-2-14(10-18)22(28)8-9-26-17-6-7-19(24)21(12-17)27(29)30/h1-12,26H,13H2 |
| InChIK | DSRMECWVCFYHGD-UHFFFAOYSA-N |
| TotalMolweight | 477.73 |
| Molweight | 477.73 |
| MonoisotopicMass | 476.009739 |
| CLogP | 4.719 |
| CLogS | -7.795 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 342.18 |
| Relative PSA | 0.18972 |
| PolarSurfaceArea | 84.15 |
| Druglikeness | -4.6655 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(4-chloro-3-nitroanilino)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-en-1-one | 2 - (E)-3-(4-chloro-3-nitroanilino)-1-[3-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-en-1-one
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