Molecule

ID:28615

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NO₃S
Molecular Mass
237.27494
Exact Mass
237.04596422
Charge
0
InChI
InChI=1S/C11H11NO3S/c13-10-5-6-16-9-4-2-1-3-8(9)12(10)7-11(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
RNEVRGBGMMXSJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN1C(=O)CCSc2c1cccc2
Isomeric Smiles
N1(C(=O)CCSc2c1cccc2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.7474706
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7371554
LogD (pH = 7.4)
-2.2699342
Log P
1.0157865
Molar Refractivity
61.0699
Polarizability
23.599216
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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