Geometry & MOs

Info

ID:	57432
PubChem CID:	22395916
Reduced:	SN2O5C22H33 (1)
Stoich.:	AB2C5D22E33 (1)
Weight, g/mol:	438.218843
ΔH_f, kcal/mol:	-202.93
Dipole, Da:	0.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.764655
Charge, e:	0

Chem-info

IUPAC name:

2-[octyl-(1-sulfinopyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCN(C(CC1=CC=CC=C1)C(=O)O)C(=O)C2CCCN2S(=O)[O-]

DOS

IR

Vibrations