Geometry & MOs

Info

ID:	43072
PubChem CID:	10318323
Reduced:	ClNSO3C20H22 (1)
Stoich.:	ABCD3E20F22 (1)
Weight, g/mol:	391.191421
ΔH_f, kcal/mol:	-71.71
Dipole, Da:	5.97
IP(EA), eV:	-9.43(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

but-2-ynyl 2-[4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-6-cyclopentyl-6-hydroxycyclohexa-1,3-dien-1-yl]acetate;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]([C@H]2C(=O)C(C)(C)C)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations