MolName : (2E)-N-(4-bromoanilino)-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide |
MolecularFormula : C17H10N5O2BrS |
Smiles : N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=N\Nc(cc1)ccc1Br |
InChI : InChI=1S/C17H10BrN5O2S/c18-12-4-6-13(7-5-12)21-22-15(9-19)17-20-16(10-26-17)11-2-1-3-14(8-11)23(24)25/h1-8,10,21H |
InChIK : VGPOMOVTYYKLII-UHFFFAOYSA-N |
TotalMolweight : 428.269 |
Molweight : 428.269 |
MonoisotopicMass : 426.973856 |
CLogP : 4.4083 |
CLogS : -5.759 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 285.92 |
Relative PSA : 0.34373 |
PolarSurfaceArea : 135.13 |
Druglikeness : -7.3975 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.61538 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 5 |
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 |