Molecule
ID:87242
General Information
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c12-7-8-1-2-10-6-11-4-3-9(10)5-8/h1-6,12H,7H2
InChIKey
XIRLIZNMBKEUDD-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)ccnc2
Isomeric Smiles
n1cc2ccc(cc2cc1)CO
Calculated Properties
JChem
Acid pKa
14.933064
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.84139603
LogD (pH = 7.4)
0.9756013
Log P
0.97770035
Molar Refractivity
47.1672
Polarizability
19.445618
Polar Surface Area
33.12
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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