Molecule

ID:31933

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₄S
Molecular Mass
269.3168
Exact Mass
269.07217897
Charge
0
InChI
InChI=1S/C12H15NO4S/c1-9-4-5-10(12(14)15)8-11(9)13-6-2-3-7-18(13,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKey
OFTMDBCGSDTPER-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1N1CCCCS1(=O)=O)C(=O)O
Isomeric Smiles
S1(=O)(=O)N(c2cc(C(=O)O)ccc2C)CCCC1
Calculated Properties
JChem
Acid pKa
4.164811
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.052991495
LogD (pH = 7.4)
-1.7580363
Log P
1.299052
Molar Refractivity
67.6001
Polarizability
26.428848
Polar Surface Area
74.68
Rotatable Bonds
2
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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