Molecule

ID:77139

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9/h1-6H,(H,12,13)
InChIKey
GDGXRJDVOKNSCX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc(c1)c1cnco1
Isomeric Smiles
O=C(c1cc(ccc1)c1cnco1)O
Calculated Properties
JChem
Acid pKa
3.93814
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.42925236
LogD (pH = 7.4)
-2.0536563
Log P
1.1399466
Molar Refractivity
49.0373
Polarizability
19.587826
Polar Surface Area
63.33
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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