MolName : (E)-1-(4-hydroxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one |
MolecularFormula : C15H11NO4 |
Smiles : [O-][N+](c1cc(/C=C/C(c(cc2)ccc2O)=O)ccc1)=O |
InChI : InChI=1S/C15H11NO4/c17-14-7-5-12(6-8-14)15(18)9-4-11-2-1-3-13(10-11)16(19)20/h1-10,17H |
InChIK : WYQHZANXMKJOBP-UHFFFAOYSA-N |
TotalMolweight : 269.255 |
Molweight : 269.255 |
MonoisotopicMass : 269.068809 |
CLogP : 2.0365 |
CLogS : -4.004 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 207.29 |
Relative PSA : 0.27285 |
PolarSurfaceArea : 83.12 |
Druglikeness : -5.005 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.65 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |