Molecule

ID:31976

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H11ClN2O2/c1-14-9(5-6-10(15)16)13-8-4-2-3-7(12)11(8)14/h2-4H,5-6H2,1H3,(H,15,16)
InChIKey
LMGDISFVMJXNBH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(n1C)c(Cl)ccc2
Isomeric Smiles
n1c(n(c2c1cccc2Cl)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.083289
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5961604
LogD (pH = 7.4)
-0.98067147
Log P
0.8500006
Molar Refractivity
60.004
Polarizability
24.337868
Polar Surface Area
55.12
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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