Molecule
ID:40230
General Information
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c1-3-4(6(10)11)5(7)9(2)8-3/h1-2H3,(H,10,11)
InChIKey
RRWQERXMLIEDKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C)nn(c1Cl)C
Isomeric Smiles
c1(c(n(nc1C)C)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1561842
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8701459
LogD (pH = 7.4)
-2.9536312
Log P
0.31418246
Molar Refractivity
51.615
Polarizability
15.092852
Polar Surface Area
55.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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