Molecule

ID:17776

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃ClN₂O₂
Molecular Mass
240.68612
Exact Mass
240.06655535
Charge
0
InChI
InChI=1S/C11H13ClN2O2/c1-3-8(12)6-9-7(2)13-10(14-9)4-5-11(15)16/h3,6H,2,4-5H2,1H3,(H,13,14)(H,15,16)/b8-3+,9-6+
InChIKey
HUZBDRDADXGRSJ-WKALFTOFSA-N
Canonic Smiles
C/C=C(\C=c/1\nc([nH]c1=C)CCC(=O)O)/Cl
Isomeric Smiles
c\1(=C\C(=C/C)\Cl)/nc([nH]c1=C)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7162
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.32183585
LogD (pH = 7.4)
-0.35054162
Log P
-0.3188187
Molar Refractivity
65.4744
Polarizability
23.786846
Polar Surface Area
61.69
Rotatable Bonds
4
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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