Geometry & MOs

Info

ID:	228930
PubChem CID:	87566265
Reduced:	SO3N5C23H33 (1)
Stoich.:	AB3C5D23E33 (1)
Weight, g/mol:	427.172976
ΔH_f, kcal/mol:	-68.19
Dipole, Da:	6.63
IP(EA), eV:	-8.82(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[(1-methylpyrazol-3-yl)methylidene]piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)CN2CCN(CC2)S(=O)(=O)C(C)C)CN(C=O)NC3=CN=C(C=C3)C

DOS

IR

Vibrations