Geometry & MOs

Info

ID:	432145
PubChem CID:	135172277
Reduced:	O3N4C29H32 (1)
Stoich.:	A3B4C29D32 (1)
Weight, g/mol:	578.248897
ΔH_f, kcal/mol:	-39.18
Dipole, Da:	4.11
IP(EA), eV:	-8.83(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[5-[(2R)-1-carboxypropan-2-yl]-N-(2-carboxypyrimidin-5-yl)-2-[2-methylpropyl(oxan-4-yl)amino]anilino]pyrimidine-2-carboxylic acid

Drug info:

PubChemData

Smile

COCCN(C1CCCCC1)C2=C(C=C(C=C2)C3=CC=CC=C3C(=O)O)NC4=NC5=CC=CC=C5N4

DOS

IR

Vibrations