MolName : (E)-3-(3-nitrophenyl)-N-[8-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]octyl]prop-2-enamide |
MolecularFormula : C26H30N4O6 |
Smiles : [O-][N+](c1cccc(/C=C/C(NCCCCCCCCNC(/C=C/c2cccc([N+]([O-])=O)c2)=O)=O)c1)=O |
InChI : InChI=1S/C26H30N4O6/c31-25(15-13-21-9-7-11-23(19-21)29(33)34)27-17-5-3-1-2-4-6-18-28-26(32)16-14-22-10-8-12-24(20-22)30(35)36/h7-16,19-20H,1-6,17-18H2,(H,27,31)(H,28,32) |
InChIK : FPBAHBQNIIWNEG-UHFFFAOYSA-N |
TotalMolweight : 494.546 |
Molweight : 494.546 |
MonoisotopicMass : 494.216536 |
CLogP : 3.5738 |
CLogS : -6.138 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 401.86 |
Relative PSA : 0.27333 |
PolarSurfaceArea : 149.84 |
Druglikeness : -11.269 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.72222 |
Fragments : 1 |
Non HAtoms : 36 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 15 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 18 |
Amides : 2 |
AcidicOxygens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |