Geometry & MOs

Info

ID:	378326
PubChem CID:	134224404
Reduced:	ClO2N6C24H25 (1)
Stoich.:	AB2C6D24E25 (1)
Weight, g/mol:	439.104732
ΔH_f, kcal/mol:	14.96
Dipole, Da:	6.82
IP(EA), eV:	-8.45(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]benzoic acid

Drug info:

PubChemData

Smile

CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(=N3)NC4=CC=CC=C4C(=O)C(=O)N(C)C)Cl

DOS

IR

Vibrations