Molecule

ID:23929

General Information
Structure
Molecular Formula
C₉H₁₄ClNO₃S
Molecular Mass
251.73036
Exact Mass
251.03829199
Charge
0
InChI
InChI=1S/C9H13NO3S.ClH/c11-14(12)5-3-8(7-14)10-6-9-2-1-4-13-9;/h1-2,4,8,10H,3,5-7H2;1H
InChIKey
RZDQJRCXJYZURY-UHFFFAOYSA-N
Canonic Smiles
O=S1(=O)CCC(C1)NCc1ccco1.Cl
Isomeric Smiles
S1(=O)(=O)CC(NCc2occc2)CC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1366887
LogD (pH = 7.4)
-0.77438235
Log P
-0.6280751
Molar Refractivity
52.2479
Polarizability
21.416412
Polar Surface Area
59.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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