Geometry & MOs

Info

ID:	421087
PubChem CID:	135115366
Reduced:	F2O2N4C17H22 (1)
Stoich.:	A2B2C4D17E22 (1)
Weight, g/mol:	383.140259
ΔH_f, kcal/mol:	-118.87
Dipole, Da:	5.36
IP(EA), eV:	-8.77(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(N=CN1)CN(CCN(C)C)C(=O)C2=CC(=C(C(=C2)F)OC)F

DOS

IR

Vibrations