Geometry & MOs

Info

ID:	443935
PubChem CID:	135260601
Reduced:	SO3N8C21H24 (1)
Stoich.:	AB3C8D21E24 (1)
Weight, g/mol:	495.213121
ΔH_f, kcal/mol:	89.73
Dipole, Da:	2.9
IP(EA), eV:	-8.64(-1.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1=CC=CC(=N1)CN2C=C(NN2)C3=NC(=NC(=C3)C4=CC(=CC=C4)N=O)N.CSO

DOS

IR

Vibrations