Molecule

ID:124683

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₂O₃S
Molecular Mass
250.2737
Exact Mass
250.04121319
Charge
0
InChI
InChI=1S/C11H10N2O3S/c12-11-13-9(6-17-11)7-1-3-8(4-2-7)16-5-10(14)15/h1-4,6H,5H2,(H2,12,13)(H,14,15)
InChIKey
HYDGPYDSIOCNTN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(OCC(=O)O)cc1)N
Calculated Properties
JChem
Acid pKa
3.3779063
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.33293074
LogD (pH = 7.4)
-1.2857777
Log P
1.0293617
Molar Refractivity
62.7521
Polarizability
25.072763
Polar Surface Area
85.44
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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