Geometry & MOs

Info

ID:

169025

PubChem CID:

75055151

Reduced:

F2N5O13C38H57 (1)

Stoich.:

A2B5C13D38E57 (1)

Weight, g/mol:

541.139602

ΔHf, kcal/mol:

-657.36

Dipole, Da:

5.96

IP(EA), eV:

 -9.42(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;2-hydroxybutanedioic acid

Drug info:

PubChemData

Smile

CC1C(OC(CC1=C)(C(C(=O)NC2C3C(C(C(C(O3)CC4CCCC(O4)(C(=O)C=CC=CC(=O)NC(CCCN=C(N)N)C(=O)O)O)(C)C)(F)F)OCO2)O)OC)C

DOS

IR

Vibrations