Geometry & MOs

Info

ID:

190664

PubChem CID:

78037838

Reduced:

SCl2N6O7C31H36 (1)

Stoich.:

AB2C6D7E31F36 (1)

Weight, g/mol:

596.213908

ΔHf, kcal/mol:

-232.18

Dipole, Da:

6.37

IP(EA), eV:

 -8.72(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-[[1-[5-(2-chloro-3-methoxyphenyl)-2,6-dioxo-3-[[2-(trifluoromethyl)phenyl]methyl]-5H-pyrimidin-3-ium-1-yl]-4-methylpentan-2-yl]amino]butanoic acid

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=C(C=C1)N2C(NC3CC(C(CC3C2=O)Cl)Cl)C(C(=O)NC4=C(C=CC(=C4)NS(=O)O)OC)N5C(=CC(=N5)C)C

DOS

IR

Vibrations