Molecule

ID:63465

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉ClN₂O₂
Molecular Mass
224.64366
Exact Mass
224.03525522
Charge
0
InChI
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)6-3-13-8-5-12-4-7(11)9(6)8/h3-5,13H,2H2,1H3
InChIKey
BDJGZEWHTDMFSL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c[nH]c2c1c(Cl)cnc2
Isomeric Smiles
c1ncc2c(c(C(=O)OCC)c[nH]2)c1Cl
Calculated Properties
JChem
Acid pKa
9.535974
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8176967
LogD (pH = 7.4)
1.8156074
Log P
1.818665
Molar Refractivity
56.5663
Polarizability
22.823399
Polar Surface Area
54.98
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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