Molecule
ID:121204
General Information
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-10(13)9-11-6-8(14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey
YULGUYOVJXOPLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(o1)c1ccccc1
Isomeric Smiles
c1(ncc(o1)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.732152
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1817896
LogD (pH = 7.4)
-1.9815046
Log P
1.5174915
Molar Refractivity
48.5145
Polarizability
19.605907
Polar Surface Area
63.33
Rotatable Bonds
2
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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