Geometry & MOs

Info

ID:	443932
PubChem CID:	135260597
Reduced:	O2N8H24C25 (1)
Stoich.:	A2B8C24D25 (1)
Weight, g/mol:	500.20845
ΔH_f, kcal/mol:	71.73
Dipole, Da:	7.22
IP(EA), eV:	-8.94(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[6-[[4-[2-amino-6-(3-cyano-2-fluorophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]-3-methylpentanoate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C2=CC(=NC(=N2)N)C3=CN(N=N3)CC4=NC(=CC=C4)C(C)(C)CC(=O)O)C#N

DOS

IR

Vibrations