Geometry & MOs

Info

ID:	441711
PubChem CID:	135241604
Reduced:	O2N9H25C26 (1)
Stoich.:	A2B9C25D26 (1)
Weight, g/mol:	467.181821
ΔH_f, kcal/mol:	104.32
Dipole, Da:	9.63
IP(EA), eV:	-9.01(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-[6-[[4-[2-amino-6-(4-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridin-2-yl]azetidine-3-carboxylate

Drug info:

PubChemData

Smile

CC(C)NC1=NC(=CC(=N1)C2=CN(N=N2)CC3=NC(=CC=C3)N4CC(C4)C(=O)O)C5=CC=CC(=C5)C#N

DOS

IR

Vibrations