Geometry & MOs

Info

ID:	414325
PubChem CID:	135087281
Reduced:	N2O2C21H32 (1)
Stoich.:	A2B2C21D32 (1)
Weight, g/mol:	415.145344
ΔH_f, kcal/mol:	-102.8
Dipole, Da:	4.24
IP(EA), eV:	-8.22(0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=CC=C(C=C1)NC(=O)N2CCC[C@]3(C2)CCC[C@H]3OC

DOS

IR

Vibrations