Geometry & MOs

Info

ID:	49437
PubChem CID:	11533024
Reduced:	ClNO3C29H30 (1)
Stoich.:	ABC3D29E30 (1)
Weight, g/mol:	475.213888
ΔH_f, kcal/mol:	-83.46
Dipole, Da:	5.8
IP(EA), eV:	-9.6(-1.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(3-aminopropyl)-N-[(1R)-1-(1-benzylbenzimidazol-2-yl)-2-methylpropyl]-6-chloropyridine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC5=C(OC(=O)C(=C54)C#N)C6=CC=C(C=C6)Cl)C)O

DOS

IR

Vibrations