Geometry & MOs

Info

ID:	415132
PubChem CID:	135088118
Reduced:	ON5C19H25 (1)
Stoich.:	AB5C19D25 (1)
Weight, g/mol:	399.150429
ΔH_f, kcal/mol:	12.16
Dipole, Da:	2.62
IP(EA), eV:	-8.61(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3aS,7R,7aR)-7-hydroxy-7-phenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(3-methylsulfonylphenyl)methanone

Drug info:

PubChemData

Smile

CN1C=CC=C1C(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)N(C)C

DOS

IR

Vibrations