Geometry & MOs

Info

ID:	37615
PubChem CID:	8022618
Reduced:	SN2O5C21H23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	416.140593
ΔH_f, kcal/mol:	-139.89
Dipole, Da:	9.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754229
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[[(3R)-1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

C1C[C@H](CN(C1)S(=O)(=O)C2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)[O-]

DOS

IR

Vibrations