Molecule

ID:60004

General Information
Structure
Molecular Formula
C₁₁H₁₃NO₄S
Molecular Mass
255.29022
Exact Mass
255.0565289
Charge
0
InChI
InChI=1S/C11H13NO4S/c1-16-8-4-2-3-6(9(8)13)10-12-7(5-17-10)11(14)15/h2-4,7,10,12-13H,5H2,1H3,(H,14,15)/t7-,10?/m1/s1
InChIKey
UONSFKQBHNZYMD-PVSHWOEXSA-N
Canonic Smiles
COc1cccc(c1O)C1N[C@H](CS1)C(=O)O
Isomeric Smiles
C1(N[C@@H](C(=O)O)CS1)c1c(c(OC)ccc1)O
Calculated Properties
JChem
Acid pKa
2.4981852
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.1253744
LogD (pH = 7.4)
-1.5315932
Log P
-1.1194891
Molar Refractivity
63.7155
Polarizability
25.244638
Polar Surface Area
78.79
Rotatable Bonds
3
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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