MolName : pyridin-3-yl (E)-3-(3-nitrophenyl)prop-2-enoate |
MolecularFormula : C14H10N2O4 |
Smiles : [O-][N+](c1cc(/C=C/C(Oc2cnccc2)=O)ccc1)=O |
InChI : InChI=1S/C14H10N2O4/c17-14(20-13-5-2-8-15-10-13)7-6-11-3-1-4-12(9-11)16(18)19/h1-10H |
InChIK : DGRVWZRDRQZBFP-UHFFFAOYSA-N |
TotalMolweight : 270.243 |
Molweight : 270.243 |
MonoisotopicMass : 270.064058 |
CLogP : 1.4968 |
CLogS : -3.121 |
H Acceptors : 6 |
TotalSurfaceArea : 209.7 |
Relative PSA : 0.30725 |
PolarSurfaceArea : 85.01 |
Druglikeness : -8.1115 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.65 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |