Molecule
ID:67565
General Information
Molecular Formula
C₆H₅ClN₂O₂
Molecular Mass
172.5691
Exact Mass
172.00395509
Charge
0
InChI
InChI=1S/C6H5ClN2O2/c7-5-3-8-2-4(9-5)1-6(10)11/h2-3H,1H2,(H,10,11)
InChIKey
GKCGKFUOTLQOGO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cncc(n1)Cl
Isomeric Smiles
C(=O)(Cc1cncc(n1)Cl)O
Calculated Properties
JChem
Acid pKa
2.687162
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3522248
LogD (pH = 7.4)
-3.1162305
Log P
0.38572145
Molar Refractivity
38.5459
Polarizability
14.838595
Polar Surface Area
63.08
Rotatable Bonds
2
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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