Geometry & MOs

Info

ID:	185264
PubChem CID:	77278264
Reduced:	N3O5C33H43 (1)
Stoich.:	A3B5C33D43 (1)
Weight, g/mol:	401.221561
ΔH_f, kcal/mol:	-206.9
Dipole, Da:	6.92
IP(EA), eV:	-8.7(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-(4-oxo-5-phenyl-2,3,3a,5a,6,7,8,9,9a,9b-decahydro-1H-pyrazolo[4,3-c][1,8]naphthyridin-3-yl)ethyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(=CC2CCC(=O)N2CC3=C(C=C(C=C3)OC)OC)C4CCC(C(=O)N4)CCC(=O)N

DOS

IR

Vibrations