(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate
Formula:C23H15NO6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (3-oxobenzo[f]chromen-1-yl)methyl (E)-3-(4-nitrophenyl)prop-2-enoate |
| MolecularFormula | C23H15NO6 |
| Smiles | [O-][N+](c1ccc(/C=C/C(OCC(c(c2ccccc2cc2)c2O2)=CC2=O)=O)cc1)=O |
| InChI | InChI=1S/C23H15NO6/c25-21(12-7-15-5-9-18(10-6-15)24(27)28)29-14-17-13-22(26)30-20-11-8-16-3-1-2-4-19(16)23(17)20/h1-13H,14H2 |
| InChIK | NXPQCFRXZWYVKI-UHFFFAOYSA-N |
| TotalMolweight | 401.373 |
| Molweight | 401.373 |
| MonoisotopicMass | 401.089939 |
| CLogP | 3.1793 |
| CLogS | -5.608 |
| H Acceptors | 7 |
| TotalSurfaceArea | 298.26 |
| Relative PSA | 0.25649 |
| PolarSurfaceArea | 98.42 |
| Druglikeness | -7.4598 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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