Geometry & MOs

Info

ID:	59459
PubChem CID:	24874967
Reduced:	O4N9C28H31 (1)
Stoich.:	A4B9C28D31 (1)
Weight, g/mol:	498.237939
ΔH_f, kcal/mol:	-2.55
Dipole, Da:	7.69
IP(EA), eV:	-8.4(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[4-[4-[[(4-methylpyridin-2-yl)amino]methyl]triazol-1-yl]phenyl]-2-[(2,4,6-trimethylbenzoyl)amino]propanoic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C(=CN=C3N4C=NC(=N4)C)OC)C5=C(C=CC=N5)N6CC(C6=O)(C)C

DOS

IR

Vibrations