Molecule

ID:16899

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₄
Molecular Mass
232.19222
Exact Mass
232.04840675
Charge
0
InChI
InChI=1S/C11H8N2O4/c14-11(15)8-4-7(12-13-8)6-1-2-9-10(3-6)17-5-16-9/h1-4H,5H2,(H,12,13)(H,14,15)
InChIKey
LMXODXZANYFXPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1)c1ccc2c(c1)OCO2
Isomeric Smiles
c1(c2cc([nH]n2)C(=O)O)cc2c(cc1)OCO2
Calculated Properties
JChem
Acid pKa
3.1671047
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.798055
LogD (pH = 7.4)
-1.9399275
Log P
1.511323
Molar Refractivity
57.4102
Polarizability
22.912603
Polar Surface Area
84.44
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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