Geometry & MOs

Info

ID:	447693
PubChem CID:	135284827
Reduced:	OF3N5C21H22 (1)
Stoich.:	AB3C5D21E22 (1)
Weight, g/mol:	435.213362
ΔH_f, kcal/mol:	-89.9
Dipole, Da:	9.11
IP(EA), eV:	-9.48(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-6-ethyl-7H-pyrrolo[3,4-b]pyridin-5-one

Drug info:

PubChemData

Smile

CC(C)C[C@@](C)(COC1=C(C=C(C=C1)C2=CC=NC3=CC(=NN23)C(F)(F)F)C#N)N

DOS

IR

Vibrations