Geometry & MOs

Info

ID:

85835

PubChem CID:

49879664

Reduced:

ClN3C12H13 (1)

Stoich.:

AB3C12D13 (1)

Weight, g/mol:

392.044735

ΔHf, kcal/mol:

74.61

Dipole, Da:

4.57

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.750035

Charge, e:

 -1

Chem-info

IUPAC name:

ethyl 2-methylsulfanyl-4-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxylate;chloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC=NC(=C2)C.[Cl-]

DOS

IR

Vibrations