Molecule
ID:68415
General Information
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
InChIKey
PMLONMIODRHERC-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)ncnc2O
Isomeric Smiles
n1cnc(c2ccc(cc12)Cl)O
Calculated Properties
JChem
Acid pKa
12.583157
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3199985
LogD (pH = 7.4)
2.3199966
Log P
2.3199995
Molar Refractivity
45.8997
Polarizability
18.529726
Polar Surface Area
46.01
Rotatable Bonds
0
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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