Geometry & MOs

Info

ID:	418292
PubChem CID:	135104079
Reduced:	NSO6C18H27 (1)
Stoich.:	ABC6D18E27 (1)
Weight, g/mol:	367.145344
ΔH_f, kcal/mol:	-266.37
Dipole, Da:	4.73
IP(EA), eV:	-9.21(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC[C@@]1(CN(CC[C@H]1O)S(=O)(=O)C2=C(C=C(C(=C2)OC)C)C)C(=O)O

DOS

IR

Vibrations