Geometry & MOs

Info

ID:	134600
PubChem CID:	51721734
Reduced:	N4O5C22H25 (1)
Stoich.:	A4B5C22D25 (1)
Weight, g/mol:	342.068367
ΔH_f, kcal/mol:	-64.97
Dipole, Da:	33.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.970530
Charge, e:	0

Chem-info

IUPAC name:

(7S)-3-(3-chloro-4-fluorophenyl)-7-pyridin-3-yl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one

Drug info:

PubChemData

Smile

CC(=C)C[NH+]1CCN(CC1)[C@H](C2=CNC3=C2C=CC(=C3)NC(=O)/C=C/C(=O)[O-])C(=O)[O-]

DOS

IR

Vibrations