MolName : (E)-2-cyano-3-(3-nitrophenyl)-N-(4-sulfamoylphenyl)prop-2-enamide |
MolecularFormula : C16H12N4O5S |
Smiles : NS(c(cc1)ccc1NC(/C(/C#N)=C/c1cc([N+]([O-])=O)ccc1)=O)(=O)=O |
InChI : InChI=1S/C16H12N4O5S/c17-10-12(8-11-2-1-3-14(9-11)20(22)23)16(21)19-13-4-6-15(7-5-13)26(18,24)25/h1-9H,(H,19,21)(H2,18,24,25) |
InChIK : IOJDNTUTENFEDU-UHFFFAOYSA-N |
TotalMolweight : 372.36 |
Molweight : 372.36 |
MonoisotopicMass : 372.052841 |
CLogP : 0.8307 |
CLogS : -4.129 |
H Acceptors : 9 |
H Donors : 2 |
TotalSurfaceArea : 269.42 |
Relative PSA : 0.41693 |
PolarSurfaceArea : 167.25 |
Druglikeness : -4.2 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : twice activated DB; aromatic nitro |
Shape Index : 0.57692 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 3 |
Amides : 2 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |