Geometry & MOs

Info

ID:	422054
PubChem CID:	135117099
Reduced:	ClO2N4C18H21 (1)
Stoich.:	AB2C4D18E21 (1)
Weight, g/mol:	323.155515
ΔH_f, kcal/mol:	-37.87
Dipole, Da:	3.38
IP(EA), eV:	-9.04(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(2-methylphenyl)sulfonyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC1=C(N=CC=C1)C(=O)N2CCCN(CC2)C(=O)C3=CC(=CN3C)Cl

DOS

IR

Vibrations