Geometry & MOs

Info

ID:	43646
PubChem CID:	10321587
Reduced:	BrClF2N2O4H14C16 (1)
Stoich.:	ABC2D2E4F14G16 (1)
Weight, g/mol:	450.00943
ΔH_f, kcal/mol:	-198.56
Dipole, Da:	2.43
IP(EA), eV:	-9.87(-1.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride

Drug info:

PubChemData

Smile

CCOC(=O)CCNC(=O)C1=C(ON=C1C2=CC=C(C=C2)Br)C(F)(F)Cl

DOS

IR

Vibrations