Geometry & MOs

Info

ID:	186282
PubChem CID:	77413515
Reduced:	O5C21H34 (1)
Stoich.:	A5B21C34 (1)
Weight, g/mol:	381.230394
ΔH_f, kcal/mol:	-257.62
Dipole, Da:	2.59
IP(EA), eV:	-10.12(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-inden-4-yl)-2-(3-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxy]propanenitrile

Drug info:

PubChemData

Smile

CCCCCC(=O)C=CC1C(CC(=O)C1CCCCCCC(=O)OC)O

DOS

IR

Vibrations