Geometry & MOs

Info

ID:	234005
PubChem CID:	92297521
Reduced:	SN3O3C19H27 (1)
Stoich.:	AB3C3D19E27 (1)
Weight, g/mol:	341.16876
ΔH_f, kcal/mol:	-98.76
Dipole, Da:	1.17
IP(EA), eV:	-9.15(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(E)-1-[4-[(2R)-butan-2-yl]phenyl]-3-(ethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylprop-2-en-1-one

Drug info:

PubChemData

Smile

CC[C@@H](C)[C@H](C1=NN=C(O1)SCC2=CC=CC=C2)NC(=O)OC(C)(C)C

DOS

IR

Vibrations