MolName : (E)-N,N-bis(cyanomethyl)-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C13H10N4O3 |
Smiles : N#CCN(CC#N)C(/C=C/c1cccc([N+]([O-])=O)c1)=O |
InChI : InChI=1S/C13H10N4O3/c14-6-8-16(9-7-15)13(18)5-4-11-2-1-3-12(10-11)17(19)20/h1-5,10H,8-9H2 |
InChIK : FJJGGZJILFFDDW-UHFFFAOYSA-N |
TotalMolweight : 270.247 |
Molweight : 270.247 |
MonoisotopicMass : 270.075291 |
CLogP : 0.0763 |
CLogS : -2.985 |
H Acceptors : 7 |
TotalSurfaceArea : 222.42 |
Relative PSA : 0.33329 |
PolarSurfaceArea : 113.71 |
Druglikeness : -7.3921 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.6 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 3 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |