Molecule

ID:58768

General Information
Structure
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Molecular Formula
C₁₀H₇NO₃
Molecular Mass
189.16748
Exact Mass
189.04259309
Charge
0
InChI
InChI=1S/C10H7NO3/c12-9(10(13)14)7-5-11-8-4-2-1-3-6(7)8/h1-5,11H,(H,13,14)
InChIKey
DWLVFWDCSFTDOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)c1c[nH]c2c1cccc2
Isomeric Smiles
c1c2c(ccc1)[nH]cc2C(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1506383
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.7343329
LogD (pH = 7.4)
-1.8644902
Log P
1.5892495
Molar Refractivity
49.3422
Polarizability
19.779108
Polar Surface Area
70.16
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
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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