MolName : (E)-3-(2-bromophenyl)-2-cyano-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide |
MolecularFormula : C18H12N3O5Br |
Smiles : N#C/C(/C(Nc(cc1OCCOc1c1)c1[N+]([O-])=O)=O)=C\c(cccc1)c1Br |
InChI : InChI=1S/C18H12BrN3O5/c19-13-4-2-1-3-11(13)7-12(10-20)18(23)21-14-8-16-17(27-6-5-26-16)9-15(14)22(24)25/h1-4,7-9H,5-6H2,(H,21,23) |
InChIK : FQROEMOOYJRRQJ-UHFFFAOYSA-N |
TotalMolweight : 430.213 |
Molweight : 430.213 |
MonoisotopicMass : 428.996033 |
CLogP : 2.7707 |
CLogS : -5.246 |
H Acceptors : 8 |
H Donors : 1 |
TotalSurfaceArea : 284.97 |
Relative PSA : 0.31049 |
PolarSurfaceArea : 117.17 |
Druglikeness : -15.693 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.51852 |
Fragments : 1 |
Non HAtoms : 27 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |