Geometry & MOs

Info

ID:	236648
PubChem CID:	92714316
Reduced:	FN4O4H17C21 (1)
Stoich.:	AB4C4D17E21 (1)
Weight, g/mol:	413.069782
ΔH_f, kcal/mol:	-33.77
Dipole, Da:	3.37
IP(EA), eV:	-9.02(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2[C@@H](C3=C(C2=O)C=CC=N3)NC4=CC(=C(C=C4)F)[N+](=O)[O-]

DOS

IR

Vibrations