Geometry & MOs

Info

ID:	228952
PubChem CID:	87566368
Reduced:	NSO4C13H18 (1)
Stoich.:	ABC4D13E18 (1)
Weight, g/mol:	464.144903
ΔH_f, kcal/mol:	-127.61
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758727
Charge, e:	0

Chem-info

IUPAC name:

2-[3-[(Z)-[1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanylpiperidin-3-ylidene]methyl]pyrazol-1-yl]acetamide;hydrochloride

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O[N+]2(CCCC(=O)C2)C

DOS

IR

Vibrations