MolName : (4Z)-2-(3-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one |
MolecularFormula : C18H12NO4Cl |
Smiles : O=C1OC(c2cccc(Cl)c2)=N/C1=C\c(cc1)cc2c1OCCO2 |
InChI : InChI=1S/C18H12ClNO4/c19-13-3-1-2-12(10-13)17-20-14(18(21)24-17)8-11-4-5-15-16(9-11)23-7-6-22-15/h1-5,8-10H,6-7H2 |
InChIK : BQMMRKWFBYCNNO-UHFFFAOYSA-N |
TotalMolweight : 341.749 |
Molweight : 341.749 |
MonoisotopicMass : 341.045486 |
CLogP : 3.1766 |
CLogS : -4.837 |
H Acceptors : 5 |
TotalSurfaceArea : 244.39 |
Relative PSA : 0.22321 |
PolarSurfaceArea : 57.12 |
Druglikeness : -6.0745 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 2 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |