Geometry & MOs

Info

ID:	17188
PubChem CID:	487329
Reduced:	ClO2N7C24H28 (1)
Stoich.:	AB2C7D24E28 (1)
Weight, g/mol:	481.199301
ΔH_f, kcal/mol:	10.38
Dipole, Da:	2.71
IP(EA), eV:	-8.77(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[benzyl-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)phenyl]diazenyl]amino]ethyl propanoate

Drug info:

PubChemData

Smile

CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)N=NN(CCOC(=O)CC)CC3=CC=CC=C3

DOS

IR

Vibrations