Geometry & MOs

Info

ID:	236515
PubChem CID:	92713752
Reduced:	SCl2N3O4H21C22 (1)
Stoich.:	AB2C3D4E21F22 (1)
Weight, g/mol:	361.15904
ΔH_f, kcal/mol:	-123.13
Dipole, Da:	5.59
IP(EA), eV:	-8.7(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC=CC2=NC(=CC(=O)N12)COC(=O)[C@@H](CCSC)NC(=O)C3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations