Geometry & MOs

Info

ID:	225032
PubChem CID:	85735711
Reduced:	ClNSO2H6C12 (1)
Stoich.:	ABCD2E6F12 (1)
Weight, g/mol:	411.182792
ΔH_f, kcal/mol:	45.68
Dipole, Da:	4.89
IP(EA), eV:	-9.47(-1.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(butylsulfonylamino)-3-[4-(piperidine-4-carbonylamino)phenyl]propanoic acid

Drug info:

PubChemData

Smile

C#CC(C1=COC=C1)(C2=C(C=C(S2)C#N)Cl)O

DOS

IR

Vibrations