Geometry & MOs

Info

ID:

227861

PubChem CID:

87562739

Reduced:

Cl2N2S3O7H54C57 (1)

Stoich.:

A2B2C3D7E54F57 (1)

Weight, g/mol:

395.151288

ΔHf, kcal/mol:

-95.71

Dipole, Da:

5.44

IP(EA), eV:

 -8.11(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]-N-ethyl-N-(3-methylphenyl)benzamide

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C=C(C=C1)C(C(=O)O)C2(CC2)CSCC[C@H](C3=CC=CC(=C3)/C=C/C4=NC5=C(C=C4)SC(=C5Cl)Cl)C6=CC=CC=C6C(C)(C)O)COC7=C8C=COC=C8C=C7C9=NC(=CS9)C(C)(C)C

DOS

IR

Vibrations