Geometry & MOs

Info

ID:	424100
PubChem CID:	135121316
Reduced:	N3O7C37H61 (1)
Stoich.:	A3B7C37D61 (1)
Weight, g/mol:	474.195521
ΔH_f, kcal/mol:	-384.66
Dipole, Da:	6.65
IP(EA), eV:	-8.87(0.02)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(butylsulfonylamino)-3-[3-chloro-4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CCC(CC1)CCCCN[C@@H](CC2=CC=C(C=C2)OCCCCC3CCN(CC3)C(=O)OC(C)(C)C)C(=O)O

DOS

IR

Vibrations