Geometry & MOs

Info

ID:

184476

PubChem CID:

77165976

Reduced:

N3O4C30H35 (1)

Stoich.:

A3B4C30D35 (1)

Weight, g/mol:

571.259483

ΔHf, kcal/mol:

-110.31

Dipole, Da:

4.12

IP(EA), eV:

 -8.49(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[3-fluoro-4-[[4-[4-(4-hydroxyoxolan-3-yl)oxycyclohexyl]-5-oxo-7-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]benzonitrile

Drug info:

PubChemData

Smile

CC1=NC2=CC=CC=C2C(=C1)COC3=CC=C(C=C3)NC(=O)C4C(CC5(CC5C(C)(C)C)CN4)C(=O)O

DOS

IR

Vibrations