Geometry & MOs

Info

ID:	228989
PubChem CID:	87566698
Reduced:	BrNPF2O3C16H25 (1)
Stoich.:	ABCD2E3F16G25 (1)
Weight, g/mol:	466.124168
ΔH_f, kcal/mol:	-295.49
Dipole, Da:	4.49
IP(EA), eV:	-8.94(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]triazol-1-yl]acetic acid;hydrochloride

Drug info:

PubChemData

Smile

CCC(C)OP(=O)(C(C1=C(C=C(C=C1)CN(CC)CC)Br)(F)F)O

DOS

IR

Vibrations