Geometry & MOs

Info

ID:	442754
PubChem CID:	135256098
Reduced:	N2O3F6C18H20 (1)
Stoich.:	A2B3C6D18E20 (1)
Weight, g/mol:	494.217872
ΔH_f, kcal/mol:	-436.37
Dipole, Da:	4.48
IP(EA), eV:	-10.26(-1.11)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[4-[1-[(6-tert-butylpyridin-2-yl)methyl]triazol-4-yl]-6-(3-cyanophenyl)pyrimidin-2-yl]amino]cyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(CCC12CC(C2)C3=NC=C(C=C3)C(F)(F)F)C(=O)O[C@H](CO)C(F)(F)F

DOS

IR

Vibrations