Geometry & MOs

Info

ID:	380331
PubChem CID:	134970741
Reduced:	O2N4C37H42 (1)
Stoich.:	A2B4C37D42 (1)
Weight, g/mol:	261.136493
ΔH_f, kcal/mol:	61.35
Dipole, Da:	3.92
IP(EA), eV:	-8.09(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S,4aS,8aS)-3,8-dioxo-4-(3-oxobutyl)-2,4,5,6,7,8a-hexahydro-1H-naphthalene-4a-carbonitrile

Drug info:

PubChemData

Smile

CCC1=C(/C/2=C/C3=C(C(=C(N3)/C=C\4/C(=C(/C(=C/C5=C(C(=C(N5)C(=C6C=CC=C6)C1=N2)CC)C)/N4)C)CCO)CCO)C)C

DOS

IR

Vibrations