Molecule

ID:30697

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₃
Molecular Mass
218.2087
Exact Mass
218.06914219
Charge
0
InChI
InChI=1S/C11H10N2O3/c1-16-10-5-3-2-4-7(10)8-6-9(11(14)15)13-12-8/h2-6H,1H3,(H,12,13)(H,14,15)
InChIKey
JGDJDKQYABTXBQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1n[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc(n[nH]1)c1c(OC)cccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1650739
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.27523935
LogD (pH = 7.4)
-1.6489371
Log P
1.7304182
Molar Refractivity
58.1065
Polarizability
22.942945
Polar Surface Area
75.21
Rotatable Bonds
3
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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