Molecule

ID:84174

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈ClNO₅S
Molecular Mass
323.79302
Exact Mass
323.05942136
Charge
0
InChI
InChI=1S/C12H17NO5S.ClH/c13-6-1-3-7(4-2-6)19-12-11(17)10(16)9(15)8(5-14)18-12;/h1-4,8-12,14-17H,5,13H2;1H
InChIKey
HKAFWLFFBCRHQI-UHFFFAOYSA-N
Canonic Smiles
OCC1OC(Sc2ccc(cc2)N)C(C(C1O)O)O.Cl
Isomeric Smiles
S(c1ccc(cc1)N)C1C(C(O)C(C(O1)CO)O)O.Cl
Calculated Properties
JChem
Acid pKa
12.4691
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.0460526
LogD (pH = 7.4)
-1.0296806
Log P
-1.029464
Molar Refractivity
71.4204
Polarizability
28.095398
Polar Surface Area
116.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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