Molecule

ID:61998

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO₃S
Molecular Mass
225.26424
Exact Mass
225.04596422
Charge
0
InChI
InChI=1S/C10H11NO3S/c1-14-10(13)6-8(12)7-15-9-4-2-3-5-11-9/h2-5H,6-7H2,1H3
InChIKey
PZHKTIOYUGERFQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)CSc1ccccn1
Isomeric Smiles
C(C(=O)OC)C(=O)CSc1ncccc1
Calculated Properties
JChem
Acid pKa
10.101339
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7430029
LogD (pH = 7.4)
1.7450788
Log P
1.5126455
Molar Refractivity
57.87
Polarizability
22.568913
Polar Surface Area
56.26
Rotatable Bonds
6
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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