4-[(E)-2-(furan-2-yl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
Formula:C15H12N2O2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
4-[(E)-2-(furan-2-yl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one is a drug-like molecule.
| MolName | 4-[(E)-2-(furan-2-yl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one |
| MolecularFormula | C15H12N2O2 |
| Smiles | O=C(C1)Nc(cccc2)c2N=C1/C=C/c1ccco1 |
| InChI | InChI=1S/C15H12N2O2/c18-15-10-11(7-8-12-4-3-9-19-12)16-13-5-1-2-6-14(13)17-15/h1-9H,10H2,(H,17,18) |
| InChIK | PBKANRDRZYZADH-UHFFFAOYSA-N |
| TotalMolweight | 252.272 |
| Molweight | 252.272 |
| MonoisotopicMass | 252.089878 |
| CLogP | 1.7656 |
| CLogS | -3.504 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 201.65 |
| Relative PSA | 0.24855 |
| PolarSurfaceArea | 54.6 |
| Druglikeness | 1.9339 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Amides | 1 |
| StereoCon |
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1 - 4-[(E)-2-(furan-2-yl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one | 2 - 4-[(E)-2-(furan-2-yl)ethenyl]-1,3-dihydro-1,5-benzodiazepin-2-one
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