Geometry & MOs

Info

ID:	399396
PubChem CID:	135040071
Reduced:	MoNO3H7C9 (1)
Stoich.:	ABC3D7E9 (1)
Weight, g/mol:	218.167065
ΔH_f, kcal/mol:	139.63
Dipole, Da:	6.33
IP(EA), eV:	-7.55(-0.32)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R,7aS)-4-but-3-enyl-4,7a-dimethyl-1,2,6,7-tetrahydroinden-5-one

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)O)N=CC=C2.O=[Mo]=O

DOS

IR

Vibrations