Molecule

ID:2038

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₅S
Molecular Mass
309.3376
Exact Mass
309.06709359
Charge
0
InChI
InChI=1S/C14H15NO5S/c15-21(17,18)20-9-6-7-11-10-4-2-1-3-5-12(10)14(16)19-13(11)8-9/h6-8H,1-5H2,(H2,15,17,18)
InChIKey
DSLPMJSGSBLWRE-UHFFFAOYSA-N
Canonic Smiles
O=c1oc2cc(ccc2c2c1CCCCC2)OS(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(Oc1ccc2c(c1)oc(=O)c1c2CCCCC1)N
Calculated Properties
JChem
Acid pKa
10.648181
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9945275
LogD (pH = 7.4)
1.994313
Log P
1.9945302
Molar Refractivity
75.6966
Polarizability
30.22945
Polar Surface Area
95.69
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.76
LOG S
-3.51
Solubility (Water)
9.67e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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