Molecule
ID:69601
General Information
Molecular Formula
C₁₄H₁₀ClN
Molecular Mass
227.6889
Exact Mass
227.05017701
Charge
0
InChI
InChI=1S/C14H10ClN/c15-12-6-7-13-11(8-12)9-14(16-13)10-4-2-1-3-5-10/h1-9,16H
InChIKey
GQGZSWYJDNGSBE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc2c(c1)cc([nH]2)c1ccccc1
Isomeric Smiles
[nH]1c(cc2cc(ccc12)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.981996
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
4.243279
LogD (pH = 7.4)
4.243279
Log P
4.243279
Molar Refractivity
66.963
Polarizability
28.48323
Polar Surface Area
15.79
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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