Molecule

ID:23575

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClNO₃
Molecular Mass
239.655
Exact Mass
239.03492087
Charge
0
InChI
InChI=1S/C11H10ClNO3/c12-9-4-2-1-3-8(9)7-13-10(14)5-6-11(15)16/h1-6H,7H2,(H,13,14)(H,15,16)/b6-5+
InChIKey
BRAVTRZYPNRJQI-AATRIKPKSA-N
Canonic Smiles
O=C(NCc1ccccc1Cl)/C=C/C(=O)O
Isomeric Smiles
C(=O)(/C=C/C(=O)O)NCc1c(Cl)cccc1
Calculated Properties
JChem
Acid pKa
3.4715788
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.31637752
LogD (pH = 7.4)
-1.6798525
Log P
1.7043369
Molar Refractivity
60.7433
Polarizability
22.947144
Polar Surface Area
66.4
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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