Molecule

ID:120945

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁ClN₂O₂
Molecular Mass
238.67024
Exact Mass
238.05090528
Charge
0
InChI
InChI=1S/C11H11ClN2O2/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKey
DCKIVTPNGMSVGF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1nc2c(n1C)ccc(c2)Cl
Isomeric Smiles
n1c(n(c2c1cc(cc2)Cl)C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
4.0422544
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.57948166
LogD (pH = 7.4)
-1.0113889
Log P
0.8609906
Molar Refractivity
60.004
Polarizability
24.319109
Polar Surface Area
55.12
Rotatable Bonds
3
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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