Geometry & MOs

Info

ID:	219689
PubChem CID:	85164507
Reduced:	Cl2N2O9C24H26 (1)
Stoich.:	A2B2C9D24E26 (1)
Weight, g/mol:	559.217932
ΔH_f, kcal/mol:	-353.66
Dipole, Da:	5.69
IP(EA), eV:	-8.85(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[4-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-5-methoxy-5-oxopentanoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1=CC(=CC=C1COC(=O)OC2=CC=C(C=C2)N(CCCl)CCCl)OC(=O)NC(CCC(=O)O)C(=O)O

DOS

IR

Vibrations