MolName : 4-[(E)-(2-oxooxolan-3-ylidene)methyl]benzoic acid |
MolecularFormula : C12H10O4 |
Smiles : OC(c1ccc(/C=C(\CCO2)/C2=O)cc1)=O |
InChI : InChI=1S/C12H10O4/c13-11(14)9-3-1-8(2-4-9)7-10-5-6-16-12(10)15/h1-4,7H,5-6H2,(H,13,14) |
InChIK : UVOGCZRIZDRVLQ-UHFFFAOYSA-N |
TotalMolweight : 218.207 |
Molweight : 218.207 |
MonoisotopicMass : 218.05791 |
CLogP : 1.2121 |
CLogS : -2.38 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 163.84 |
Relative PSA : 0.30017 |
PolarSurfaceArea : 63.6 |
Druglikeness : 0.4259 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.625 |
Fragments : 1 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |