Molecule

ID:83009

General Information
Structure
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Molecular Formula
C₉H₇NO₂
Molecular Mass
161.15738
Exact Mass
161.04767847
Charge
0
InChI
InChI=1S/C9H7NO2/c11-8-5-9(12)10-7-4-2-1-3-6(7)8/h1-5H,(H2,10,11,12)
InChIKey
HDHQZCHIXUUSMK-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(O)c2c(n1)cccc2
Isomeric Smiles
n1c(cc(c2ccccc12)O)O
Calculated Properties
JChem
Acid pKa
6.5555663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.0822818
LogD (pH = 7.4)
1.2673402
Log P
2.1182272
Molar Refractivity
44.2546
Polarizability
18.155762
Polar Surface Area
53.35
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
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Related Proteins
No Data Available
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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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