Geometry & MOs

Info

ID:	13755
PubChem CID:	397753
Reduced:	O3N4C25H30 (1)
Stoich.:	A3B4C25D30 (1)
Weight, g/mol:	434.231791
ΔH_f, kcal/mol:	1.27
Dipole, Da:	11.74
IP(EA), eV:	-8.97(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S)-1-[[2-[(4-methoxyphenyl)methyl]-5-nitrobenzimidazol-1-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CC2=NC3=C(N2C[C@@H]4CCCN5C4CCCC5)C=CC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations