MolName : (E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enenitrile |
MolecularFormula : C18H10N3O2BrS |
Smiles : N#C/C(/c1nc(-c(cc2)ccc2Br)cs1)=C\c1cc([N+]([O-])=O)ccc1 |
InChI : InChI=1S/C18H10BrN3O2S/c19-15-6-4-13(5-7-15)17-11-25-18(21-17)14(10-20)8-12-2-1-3-16(9-12)22(23)24/h1-9,11H |
InChIK : NBYFRLUBKHXZPS-UHFFFAOYSA-N |
TotalMolweight : 412.266 |
Molweight : 412.266 |
MonoisotopicMass : 410.967708 |
CLogP : 3.7165 |
CLogS : -5.731 |
H Acceptors : 5 |
TotalSurfaceArea : 276.2 |
Relative PSA : 0.27266 |
PolarSurfaceArea : 110.74 |
Druglikeness : -8.5895 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 1 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |