Geometry & MOs

Info

ID:	229060
PubChem CID:	87566859
Reduced:	PBr2Cl2O3F4H6C14 (1)
Stoich.:	AB2C2D3E4F6G14 (1)
Weight, g/mol:	252.041403
ΔH_f, kcal/mol:	-288.43
Dipole, Da:	3.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.016511
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(6-chloro-2-methylpyridin-3-yl)triazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Br)C(O[P+](=O)OC(C2=C(C=C(C=C2)Cl)Br)(F)F)(F)F

DOS

IR

Vibrations