Geometry & MOs

Info

ID:	422975
PubChem CID:	135118712
Reduced:	ClNSO3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	373.236542
ΔH_f, kcal/mol:	-90.43
Dipole, Da:	5.58
IP(EA), eV:	-9.51(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-cycloheptyl-4-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-4-oxobutanamide

Drug info:

PubChemData

Smile

C1CN(C[C@H]([C@@]1(CC2=CC=CC=C2)C(=O)O)O)CC3=CC=C(S3)Cl

DOS

IR

Vibrations