Molecule

ID:34097

General Information
Structure
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-7-3-2-4-9-10(7)8(6-12)5-11-9/h2-6,11H,1H3
InChIKey
OXMKZTMGJSTKPG-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1c(C)ccc2
Isomeric Smiles
c1(c[nH]c2c1c(ccc2)C)C=O
Calculated Properties
JChem
Acid pKa
13.96455
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2979314
LogD (pH = 7.4)
2.2979314
Log P
2.2979314
Molar Refractivity
48.7697
Polarizability
19.239567
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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