MolName : (E)-N-[4-nitro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]phenyl]-3-(3-nitrophenyl)prop-2-enamide |
MolecularFormula : C24H17N5O8 |
Smiles : [O-][N+](c1cccc(/C=C/C(Nc(cc2)cc(NC(/C=C/c3cc([N+]([O-])=O)ccc3)=O)c2[N+]([O-])=O)=O)c1)=O |
InChI : InChI=1S/C24H17N5O8/c30-23(11-7-16-3-1-5-19(13-16)27(32)33)25-18-9-10-22(29(36)37)21(15-18)26-24(31)12-8-17-4-2-6-20(14-17)28(34)35/h1-15H,(H,25,30)(H,26,31) |
InChIK : JMBNIEXHMOHHFB-UHFFFAOYSA-N |
TotalMolweight : 503.426 |
Molweight : 503.426 |
MonoisotopicMass : 503.107715 |
CLogP : 1.8482 |
CLogS : -6.76 |
H Acceptors : 13 |
H Donors : 2 |
TotalSurfaceArea : 375.21 |
Relative PSA : 0.37382 |
PolarSurfaceArea : 195.66 |
Druglikeness : -5.5383 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.56757 |
Fragments : 1 |
Non HAtoms : 37 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 3 |
Amides : 2 |
AcidicOxygens : 3 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |