Geometry & MOs

Info

ID:	442759
PubChem CID:	135256104
Reduced:	O2N9H15C19 (1)
Stoich.:	A2B9C15D19 (1)
Weight, g/mol:	466.186572
ΔH_f, kcal/mol:	126.02
Dipole, Da:	4.09
IP(EA), eV:	-9.4(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S)-2-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]cyclopentane-1-carboxylic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations