Geometry & MOs

Info

ID:	43702
PubChem CID:	10321668
Reduced:	N3O4H23C27 (1)
Stoich.:	A3B4C23D27 (1)
Weight, g/mol:	453.201219
ΔH_f, kcal/mol:	-53.44
Dipole, Da:	7.07
IP(EA), eV:	-9.74(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]propylamino]benzoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=C(C=C2)C3=CN=C(N=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations