Geometry & MOs

Info

ID:	415178
PubChem CID:	135088169
Reduced:	NSO2C8H12 (2)
Stoich.:	ABC2D8E12 (2)
Weight, g/mol:	319.189592
ΔH_f, kcal/mol:	-153.06
Dipole, Da:	6.07
IP(EA), eV:	-8.95(-0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-propan-2-ylpyrimidin-2-yl)piperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CN(C)S(=O)(=O)C[C@@H]1COC[C@H]1NC(=O)C2=CSC3=C2CCCC3

DOS

IR

Vibrations