Geometry & MOs

Info

ID:	236523
PubChem CID:	92713791
Reduced:	OF3N3H14C20 (1)
Stoich.:	AB3C3D14E20 (1)
Weight, g/mol:	347.14339
ΔH_f, kcal/mol:	-85.71
Dipole, Da:	2.64
IP(EA), eV:	-8.99(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-6-[(4-fluorophenyl)methyl]-7-(3-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

C1=CC2=C([C@H](N(C2=O)CC3=CC=C(C=C3)F)NC4=C(C=CC(=C4)F)F)N=C1

DOS

IR

Vibrations