4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]benzonitrile
Formula:C20H12N4O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)prop-2-enoyl]benzonitrile |
| MolecularFormula | C20H12N4O3S |
| Smiles | N#Cc(cc1)ccc1C(/C=C/c(cc1)cc([N+]([O-])=O)c1Sc1ncccn1)=O |
| InChI | InChI=1S/C20H12N4O3S/c21-13-15-2-6-16(7-3-15)18(25)8-4-14-5-9-19(17(12-14)24(26)27)28-20-22-10-1-11-23-20/h1-12H |
| InChIK | YJUMYSNGAKHULA-UHFFFAOYSA-N |
| TotalMolweight | 388.406 |
| Molweight | 388.406 |
| MonoisotopicMass | 388.063011 |
| CLogP | 2.7178 |
| CLogS | -5.624 |
| H Acceptors | 7 |
| TotalSurfaceArea | 297.42 |
| Relative PSA | 0.32429 |
| PolarSurfaceArea | 137.76 |
| Druglikeness | -8.6529 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64286 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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