MolName : 7-chloro-2-[(E)-2-(3-nitrophenyl)ethenyl]-3,1-benzoxazin-4-one |
MolecularFormula : C16H9N2O4Cl |
Smiles : [O-][N+](c1cccc(/C=C/C(O2)=Nc(cc(cc3)Cl)c3C2=O)c1)=O |
InChI : InChI=1S/C16H9ClN2O4/c17-11-5-6-13-14(9-11)18-15(23-16(13)20)7-4-10-2-1-3-12(8-10)19(21)22/h1-9H |
InChIK : NEKBATUTCVMRFH-UHFFFAOYSA-N |
TotalMolweight : 328.71 |
Molweight : 328.71 |
MonoisotopicMass : 328.025085 |
CLogP : 2.3899 |
CLogS : -4.907 |
H Acceptors : 6 |
TotalSurfaceArea : 235.83 |
Relative PSA : 0.2755 |
PolarSurfaceArea : 84.48 |
Druglikeness : -5.3925 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56522 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |