Geometry & MOs

Info

ID:

418537

PubChem CID:

135105631

Reduced:

ClSO6N8C38H43 (1)

Stoich.:

ABC6D8E38F43 (1)

Weight, g/mol:

343.108959

ΔHf, kcal/mol:

-170.94

Dipole, Da:

12.58

IP(EA), eV:

 -9.2(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4S)-1-(4-ethoxy-3-methylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid

Drug info:

PubChemData

Smile

C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N(CCN(CC(=O)N[C@H](C2=NC(=CS2)C(=O)N1)CC3=CC=CC=C3)C(=O)C4=NC5=C(C=CC=C5Cl)C=C4)C)C)C(C)C

DOS

IR

Vibrations