MolName : (E)-3-(3-nitrophenyl)-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]prop-2-enamide |
MolecularFormula : C16H16N2O3S2 |
Smiles : [O-][N+](c1cccc(/C=C/C(NCCSCc2cccs2)=O)c1)=O |
InChI : InChI=1S/C16H16N2O3S2/c19-16(17-8-10-22-12-15-5-2-9-23-15)7-6-13-3-1-4-14(11-13)18(20)21/h1-7,9,11H,8,10,12H2,(H,17,19) |
InChIK : HUCPARLUGBTDIG-UHFFFAOYSA-N |
TotalMolweight : 348.446 |
Molweight : 348.446 |
MonoisotopicMass : 348.060233 |
CLogP : 2.4123 |
CLogS : -4.717 |
H Acceptors : 5 |
H Donors : 1 |
TotalSurfaceArea : 267.11 |
Relative PSA : 0.34731 |
PolarSurfaceArea : 128.46 |
Druglikeness : -3.0516 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.69565 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 5 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |