MolName : (E)-N-[(4-bromophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C16H12N3O3BrS |
Smiles : [O-][N+](c1cccc(/C=C/C(NC(Nc(cc2)ccc2Br)=S)=O)c1)=O |
InChI : InChI=1S/C16H12BrN3O3S/c17-12-5-7-13(8-6-12)18-16(24)19-15(21)9-4-11-2-1-3-14(10-11)20(22)23/h1-10H,(H2,18,19,21,24) |
InChIK : XHINRRDFSTZYBF-UHFFFAOYSA-N |
TotalMolweight : 406.259 |
Molweight : 406.259 |
MonoisotopicMass : 404.978273 |
CLogP : 3.1223 |
CLogS : -5.337 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 275.2 |
Relative PSA : 0.34295 |
PolarSurfaceArea : 119.04 |
Druglikeness : -7.3895 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : aromatic nitro; thio-amide/urea |
Shape Index : 0.66667 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 2 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |