Molecule

ID:41885

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂
Molecular Mass
175.18396
Exact Mass
175.06332853
Charge
0
InChI
InChI=1S/C10H9NO2/c12-7-9-6-10(13-11-9)8-4-2-1-3-5-8/h1-6,12H,7H2
InChIKey
BPAFLGGUEBMWRN-UHFFFAOYSA-N
Canonic Smiles
OCc1noc(c1)c1ccccc1
Isomeric Smiles
c1(cc(no1)CO)c1ccccc1
Calculated Properties
JChem
Acid pKa
13.721988
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2191395
LogD (pH = 7.4)
1.2191396
Log P
1.2191398
Molar Refractivity
48.8074
Polarizability
19.72483
Polar Surface Area
46.26
Rotatable Bonds
2
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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