Geometry & MOs

Info

ID:	136074
PubChem CID:	51974964
Reduced:	N2O4H17C21 (1)
Stoich.:	A2B4C17D21 (1)
Weight, g/mol:	362.126657
ΔH_f, kcal/mol:	-45.64
Dipole, Da:	17.96
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.832855
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-(2-methoxyphenyl)-5-oxo-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC=C1[C@@H]2CC(=O)NC3=C2N(C=C3C(=O)[O-])C4=CC=CC=C4

DOS

IR

Vibrations