Geometry & MOs

Info

ID:	402127
PubChem CID:	135054520
Reduced:	CoOC31H36 (1)
Stoich.:	ABC31D36 (1)
Weight, g/mol:	359.155515
ΔH_f, kcal/mol:	41.59
Dipole, Da:	16.78
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.094558
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,8aR)-3a-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-3,4,7,8a-tetrahydro-1H-cyclohepta[c]pyrrol-6-yl]ethanone

Drug info:

PubChemData

Smile

[CH3-].C[C@@]12CCCCC1=CC=C3C2=C(C[C@]4(C3CCC4=O)C)C5=CC=CC=C5.C1=C[CH]C=C1.[Co]

DOS

IR

Vibrations