Geometry & MOs

Info

ID:	33
PubChem CID:	1987
Reduced:	ClO2N7C23H26 (1)
Stoich.:	AB2C7D23E26 (1)
Weight, g/mol:	467.183651
ΔH_f, kcal/mol:	14.26
Dipole, Da:	4.28
IP(EA), eV:	-8.89(-0.17)
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 acetate

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations