Geometry & MOs

Info

ID:	442806
PubChem CID:	135256354
Reduced:	O3N7C27H27 (1)
Stoich.:	A3B7C27D27 (1)
Weight, g/mol:	445.186238
ΔH_f, kcal/mol:	39.24
Dipole, Da:	4.27
IP(EA), eV:	-9.36(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-amino-6-[1-[[6-(methoxymethyl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CCOCC(=O)NC1=CC(=CC(=N1)C2=CC=CC(=C2)C#N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)OC

DOS

IR

Vibrations