Geometry & MOs

Info

ID:	442722
PubChem CID:	135255956
Reduced:	ClO2N7H20C21 (1)
Stoich.:	AB2C7D20E21 (1)
Weight, g/mol:	495.213121
ΔH_f, kcal/mol:	66.84
Dipole, Da:	6.61
IP(EA), eV:	-8.87(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COCC1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=C(C(=CC=C4)Cl)OC)N

DOS

IR

Vibrations