N-(3,4-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide
Molecular Formula : C20H22N3OCl2 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |N-(3,4-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide is a drug-like molecule.
MolName : N-(3,4-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carboxamide |
MolecularFormula : C20H22N3OCl2 |
Smiles : O=C(Nc(cc1)cc(Cl)c1Cl)N1CC[NH+](C/C=C/c2ccccc2)CC1 |
InChI : InChI=1S/C20H21Cl2N3O/c21-18-9-8-17(15-19(18)22)23-20(26)25-13-11-24(12-14-25)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2,(H,23,26)/p+1 |
InChIK : PUYMCWMRLRRPHL-UHFFFAOYSA-O |
TotalMolweight : 391.321 |
Molweight : 391.321 |
MonoisotopicMass : 390.113991 |
CLogP : 2.7188 |
CLogS : -4.656 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 309.51 |
Relative PSA : 0.14746 |
PolarSurfaceArea : 36.78 |
Druglikeness : 3.0673 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.69231 |
Fragments : 1 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 4 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |