Geometry & MOs

Info

ID:	442773
PubChem CID:	135256181
Reduced:	O2N4C11H12 (1)
Stoich.:	A2B4C11D12 (1)
Weight, g/mol:	495.213121
ΔH_f, kcal/mol:	30.95
Dipole, Da:	2.83
IP(EA), eV:	-9.98(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]piperidin-4-yl]acetic acid

Drug info:

PubChemData

Smile

COC(=O)C1CC1C2=CC=CC(=N2)CN=[N+]=[N-]

DOS

IR

Vibrations