Geometry & MOs

Info

ID:	236607
PubChem CID:	92714224
Reduced:	O2F3N3H18C22 (1)
Stoich.:	A2B3C3D18E22 (1)
Weight, g/mol:	413.135111
ΔH_f, kcal/mol:	-147.97
Dipole, Da:	5.39
IP(EA), eV:	-8.92(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-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)CN2[C@H](C3=C(C2=O)C=CC=N3)NC4=CC=CC=C4C(F)(F)F

DOS

IR

Vibrations