Geometry & MOs

Info

ID:	159390
PubChem CID:	57269794
Reduced:	PO2C22H31 (1)
Stoich.:	AB2C22D31 (1)
Weight, g/mol:	397.084764
ΔH_f, kcal/mol:	-104.54
Dipole, Da:	1.04
IP(EA), eV:	-8.93(0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3aS,4R,7aR)-4-(3,4-dichlorophenyl)-2-methyl-3,4,5,6,7,7a-hexahydro-1H-isoindol-3a-yl]but-2-enedioic acid

Drug info:

PubChemData

Smile

CCCCCC1=CC=C(C=C1)OPOC2=CC=C(C=C2)CCCCC

DOS

IR

Vibrations