Geometry & MOs

Info

ID:	80529
PubChem CID:	49834952
Reduced:	ClO2N5H24C25 (1)
Stoich.:	AB2C5D24E25 (1)
Weight, g/mol:	443.187878
ΔH_f, kcal/mol:	17.84
Dipole, Da:	3.28
IP(EA), eV:	-9.12(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,4R)-4-(benzenesulfonyl)-N-(1-cyanocyclopropyl)-2-(4-methylpiperidine-1-carbonyl)cyclopentane-1-carboxamide

Drug info:

PubChemData

Smile

C1CN(C(=O)[C@H]1NCC2=CN=CN2CC3=CC=C(C=C3)C#N)[C@@H]4CCOC5=C4C=C(C=C5)Cl

DOS

IR

Vibrations