Geometry & MOs

Info

ID:	236606
PubChem CID:	92714218
Reduced:	N3O5H19C22 (1)
Stoich.:	A3B5C19D22 (1)
Weight, g/mol:	413.135111
ΔH_f, kcal/mol:	-84.07
Dipole, Da:	0.54
IP(EA), eV:	-8.17(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7R)-6-[(4-methoxyphenyl)methyl]-7-[2-(trifluoromethyl)anilino]-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)N2[C@H](C3=C(C2=O)C=CC=N3)NC4=CC5=C(C=C4)OCO5)OC

DOS

IR

Vibrations