Molecule

ID:12732

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c12-9(8-4-2-6-15-8)11-5-1-3-7(11)10(13)14/h2,4,6-7H,1,3,5H2,(H,13,14)
InChIKey
IILFMWQTZZFXTM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1cccs1
Isomeric Smiles
c1cc(sc1)C(=O)N1CCCC1C(=O)O
Calculated Properties
JChem
Acid pKa
3.8228095
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4003123
LogD (pH = 7.4)
-1.9719025
Log P
1.2798567
Molar Refractivity
55.1906
Polarizability
20.944952
Polar Surface Area
57.61
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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