Geometry & MOs

Info

ID:	236513
PubChem CID:	92713663
Reduced:	NSO4C18H21 (1)
Stoich.:	ABC4D18E21 (1)
Weight, g/mol:	393.14887
ΔH_f, kcal/mol:	-157.69
Dipole, Da:	5.47
IP(EA), eV:	-8.5(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCCN(C1)C(=O)C2=CC=CC3=C2SCCC3=O

DOS

IR

Vibrations