Geometry & MOs

Info

ID:	236588
PubChem CID:	92714124
Reduced:	O2F3N3H16C21 (1)
Stoich.:	A2B3C3D16E21 (1)
Weight, g/mol:	399.119461
ΔH_f, kcal/mol:	-142.33
Dipole, Da:	4.39
IP(EA), eV:	-8.47(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(7S)-6-(4-methoxyphenyl)-7-[3-(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=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations