Molecule
ID:75296
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)10-4-8(12)11-6/h1-4H,(H,11,12)
InChIKey
SJAZZQLTKBYDHN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)ncc(n2)O
Isomeric Smiles
n1c(cnc2cc(ccc12)Cl)O
Calculated Properties
JChem
Acid pKa
11.51234
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1940088
LogD (pH = 7.4)
2.1939821
Log P
2.1940153
Molar Refractivity
44.5496
Polarizability
18.526356
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
No Data Available
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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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