Molecule

ID:76243

General Information
Structure
Molecular Formula
C₁₀H₉NO₄
Molecular Mass
207.18276
Exact Mass
207.05315777
Charge
0
InChI
InChI=1S/C10H7NO3.H2O/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9;/h1-5H,(H,11,12)(H,13,14);1H2
InChIKey
WZQSVWRLXGIOBK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(O)c2c(n1)cccc2.O
Isomeric Smiles
n1c(cc(c2ccccc12)O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
0.963681
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.043507535
LogD (pH = 7.4)
-1.4556878
Log P
0.7521527
Molar Refractivity
48.8444
Polarizability
19.878067
Polar Surface Area
70.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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