Geometry & MOs

Info

ID:	134584
PubChem CID:	51717245
Reduced:	N4O6C23H29 (1)
Stoich.:	A4B6C23D29 (1)
Weight, g/mol:	361.122655
ΔH_f, kcal/mol:	-194.37
Dipole, Da:	11.65
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.820276
Charge, e:	0

Chem-info

IUPAC name:

(7R)-3-(2-fluorophenyl)-7-(4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1C[C@@H](OC1)CNC(=O)CN2CC[NH+](CC2)[C@H](C3=CN(C4=CC=CC=C43)CC(=O)[O-])C(=O)[O-]

DOS

IR

Vibrations