Geometry & MOs

Info

ID:	423589
PubChem CID:	135119785
Reduced:	N5O5C27H31 (1)
Stoich.:	A5B5C27D31 (1)
Weight, g/mol:	333.043771
ΔH_f, kcal/mol:	-103.0
Dipole, Da:	1.68
IP(EA), eV:	-9.16(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,4S)-1-(3-chloro-4-methylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

COC1=C2C=C(C=C1)C(=O)N[C@H]3CN(C[C@@H]3OC4=CC=C(CNC(=O)CO2)C=C4)CCCN5C=CC=N5

DOS

IR

Vibrations