Geometry & MOs

Info

ID:	417935
PubChem CID:	135103090
Reduced:	ClSN2O4C17H25 (1)
Stoich.:	ABC2D4E17F25 (1)
Weight, g/mol:	323.16452
ΔH_f, kcal/mol:	-170.3
Dipole, Da:	7.31
IP(EA), eV:	-9.08(-0.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-1-(6-ethyl-5-fluoropyrimidin-4-yl)-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@@H]1NC(=O)CCCC2=CC=C(C=C2)Cl

DOS

IR

Vibrations