Geometry & MOs

Info

ID:	386930
PubChem CID:	134983412
Reduced:	OB2C38H50 (1)
Stoich.:	AB2C38D50 (1)
Weight, g/mol:	347.155515
ΔH_f, kcal/mol:	-70.06
Dipole, Da:	2.88
IP(EA), eV:	-8.68(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4,6,7a-trimethyl-2-(4-methylphenyl)sulfonyl-3,7-dihydro-1H-isoindol-5-yl]methanol

Drug info:

PubChemData

Smile

B1(CC(C(C1)(C)C)(C)C)C2=C(C(=C([C@H]3[C@@H]2C(=O)CCC3)C4=CC=CC=C4)B5CC(C(C5)(C)C)(C)C)C6=CC=CC=C6

DOS

IR

Vibrations