Molecule
ID:122675
General Information
Molecular Formula
C₁₃H₁₇NO₅S
Molecular Mass
299.34278
Exact Mass
299.08274365
Charge
0
InChI
InChI=1S/C13H17NO5S/c1-17-9-5-11(19-3)10(18-2)4-7(9)12-14-8(6-20-12)13(15)16/h4-5,8,12,14H,6H2,1-3H3,(H,15,16)/t8-,12?/m0/s1
InChIKey
AHSDXQPOASYLGD-KBPLZSHQSA-N
Canonic Smiles
COc1cc(OC)c(cc1C1N[C@@H](CS1)C(=O)O)OC
Isomeric Smiles
c1(C2N[C@H](C(=O)O)CS2)c(cc(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
2.3273447
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.0442172
LogD (pH = 7.4)
-2.0039947
Log P
-0.932419
Molar Refractivity
74.661
Polarizability
29.689066
Polar Surface Area
77.02
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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