Geometry & MOs

Info

ID:	236560
PubChem CID:	92713955
Reduced:	O2N4H20C23 (1)
Stoich.:	A2B4C20D23 (1)
Weight, g/mol:	381.128883
ΔH_f, kcal/mol:	38.43
Dipole, Da:	4.7
IP(EA), eV:	-8.46(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-7-(3,4-difluoroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)N2[C@@H](C3=C(C2=O)C=CC=N3)NC4=CC=C(C=C4)CC#N

DOS

IR

Vibrations