Geometry & MOs

Info

ID:	446805
PubChem CID:	135277838
Reduced:	O2N9C28H31 (1)
Stoich.:	A2B9C28D31 (1)
Weight, g/mol:	443.19822
ΔH_f, kcal/mol:	72.3
Dipole, Da:	7.37
IP(EA), eV:	-9.25(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-amino-6-[1-[[6-(1-amino-2-methylpropan-2-yl)pyridin-2-yl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

Drug info:

PubChemData

Smile

C[C@H](CCCC(CCN)C(=O)O)C1=CC=CC(=N1)CN2C=C(N=N2)C3=NC(=NC(=C3)C4=CC=CC(=C4)C#N)N

DOS

IR

Vibrations