Geometry & MOs

Info

ID:	228977
PubChem CID:	87566587
Reduced:	BrNPF2O4C15H21 (1)
Stoich.:	ABCD2E4F15G21 (1)
Weight, g/mol:	564.197333
ΔH_f, kcal/mol:	-341.56
Dipole, Da:	4.98
IP(EA), eV:	-9.64(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-[4-[(Z)-[4-acetylsulfanyl-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]triazol-1-yl]butanoate;hydrochloride

Drug info:

PubChemData

Smile

CCC(C)OP(=O)(C(C1=C(C=C(C=C1)CCNC(=O)C)Br)(F)F)O

DOS

IR

Vibrations