Geometry & MOs

Info

ID:	186125
PubChem CID:	77392863
Reduced:	NO2C9H15 (1)
Stoich.:	AB2C9D15 (1)
Weight, g/mol:	321.184112
ΔH_f, kcal/mol:	-87.94
Dipole, Da:	2.21
IP(EA), eV:	-9.58(0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6,9a-dimethyl-7-oxo-3-phenyl-2,3,3a,4,5,5a,6,9b-octahydro-1H-benzo[g]indazole-8-carbonitrile

Drug info:

PubChemData

Smile

CC1CC=CC(C1C(=O)OC)N

DOS

IR

Vibrations