Geometry & MOs

Info

ID:	417351
PubChem CID:	135092522
Reduced:	ON2C10H11 (2)
Stoich.:	AB2C10D11 (2)
Weight, g/mol:	389.015843
ΔH_f, kcal/mol:	12.51
Dipole, Da:	6.87
IP(EA), eV:	-8.6(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]-3-hydroxypiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1C3(CCN(CC3)C4=NN=C5N4C=CC=C5)OCC2

DOS

IR

Vibrations