Geometry & MOs

Info

ID:	422165
PubChem CID:	135117321
Reduced:	N3O3C14H21 (1)
Stoich.:	A3B3C14D21 (1)
Weight, g/mol:	337.171165
ΔH_f, kcal/mol:	-67.64
Dipole, Da:	1.61
IP(EA), eV:	-9.29(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=NOC(=C1)C[C@@H]2CN(C[C@H]2O)C(=O)CNC3CC3

DOS

IR

Vibrations