(2-cyanophenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
Formula:C17H12N2O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(2-cyanophenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate is a drug-like molecule.
| MolName | (2-cyanophenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate |
| MolecularFormula | C17H12N2O4 |
| Smiles | N#Cc1c(COC(/C=C/c(cccc2)c2[N+]([O-])=O)=O)cccc1 |
| InChI | InChI=1S/C17H12N2O4/c18-11-14-6-1-2-7-15(14)12-23-17(20)10-9-13-5-3-4-8-16(13)19(21)22/h1-10H,12H2 |
| InChIK | KEBCZABZONLGAS-UHFFFAOYSA-N |
| TotalMolweight | 308.292 |
| Molweight | 308.292 |
| MonoisotopicMass | 308.079708 |
| CLogP | 2.2339 |
| CLogS | -4.683 |
| H Acceptors | 6 |
| TotalSurfaceArea | 246.41 |
| Relative PSA | 0.27199 |
| PolarSurfaceArea | 95.91 |
| Druglikeness | -12.254 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (2-cyanophenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate | 2 - (2-cyanophenyl)methyl (E)-3-(2-nitrophenyl)prop-2-enoate
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