Geometry & MOs

Info

ID:	416056
PubChem CID:	135089061
Reduced:	ClO4N8C33H39 (1)
Stoich.:	AB4C8D33E39 (1)
Weight, g/mol:	341.129694
ΔH_f, kcal/mol:	-61.06
Dipole, Da:	4.59
IP(EA), eV:	-9.41(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCN1C=C(C(=N1)C)C(=O)N2CCCNC(=O)[C@@H](NC(=O)C3=CC(=C(C=C3)OCCCN4C=C(C2)N=N4)Cl)CC5=CC=CC=C5

DOS

IR

Vibrations