Geometry & MOs

Info

ID:	139708
PubChem CID:	52583972
Reduced:	ClO2N3C24H29 (1)
Stoich.:	AB2C3D24E29 (1)
Weight, g/mol:	425.187005
ΔH_f, kcal/mol:	-36.33
Dipole, Da:	3.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.125437
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C[C@H]1C(=O)NC2=CC=CC(=C2)C(=O)NC[C@@H](C3=CC(=CC=C3)Cl)[NH+]4CCCC4

DOS

IR

Vibrations