MolName : N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-(4-phenylpiperazin-1-ium-1-yl)propanamide |
MolecularFormula : C20H23N5O3Cl |
Smiles : [O-][N+](c(cc(/C=N\NC(CC[NH+](CC1)CCN1c1ccccc1)=O)cc1)c1Cl)=O |
InChI : InChI=1S/C20H22ClN5O3/c21-18-7-6-16(14-19(18)26(28)29)15-22-23-20(27)8-9-24-10-12-25(13-11-24)17-4-2-1-3-5-17/h1-7,14-15H,8-13H2,(H,23,27)/p+1 |
InChIK : NQXLFIXYKIJIQS-UHFFFAOYSA-O |
TotalMolweight : 416.888 |
Molweight : 416.888 |
MonoisotopicMass : 416.148942 |
CLogP : 1.9688 |
CLogS : -4.554 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 329.78 |
Relative PSA : 0.26554 |
PolarSurfaceArea : 94.96 |
Druglikeness : 1.0076 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde |
Shape Index : 0.65517 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |