Geometry & MOs

Info

ID:	423555
PubChem CID:	135119732
Reduced:	ClNSO3C16H22 (1)
Stoich.:	ABCD3E16F22 (1)
Weight, g/mol:	382.225643
ΔH_f, kcal/mol:	-141.38
Dipole, Da:	4.4
IP(EA), eV:	-9.37(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-hydroxy-3,5-di(propan-2-yl)phenyl]-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC[C@]3(C2)CCC[C@H]3O

DOS

IR

Vibrations