Geometry & MOs

Info

ID:	25660
PubChem CID:	627954
Reduced:	NOH24C33 (1)
Stoich.:	ABC24D33 (1)
Weight, g/mol:	308.188863
ΔH_f, kcal/mol:	106.07
Dipole, Da:	2.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.550651
Charge, e:	0

Chem-info

IUPAC name:

(1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)-(1H-imidazol-2-yl)methanone

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC(=[N+](C(=C2)C3=CC=CC=C3)C4=CC=C(C5=CC=CC=C54)O)C6=CC=CC=C6

DOS

IR

Vibrations