Molecule

ID:59834

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₅S
Molecular Mass
309.3376
Exact Mass
309.06709359
Charge
0
InChI
InChI=1S/C14H15NO5S/c1-7-12(14(16)17)21-13(15-7)8-5-9(18-2)11(20-4)10(6-8)19-3/h5-6H,1-4H3,(H,16,17)
InChIKey
RJAHEEXALIVZOV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nc(c(s1)C(=O)O)C
Isomeric Smiles
c1(sc(nc1C)c1cc(c(c(c1)OC)OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0759652
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.29219666
LogD (pH = 7.4)
-1.3603318
Log P
2.1051877
Molar Refractivity
87.3894
Polarizability
30.128683
Polar Surface Area
77.88
Rotatable Bonds
5
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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