Molecule

ID:33803

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉FN₂O₃
Molecular Mass
236.1991632
Exact Mass
236.05972038
Charge
0
InChI
InChI=1S/C11H9FN2O3/c1-17-10-3-2-6(12)4-7(10)8-5-9(11(15)16)14-13-8/h2-5H,1H3,(H,13,14)(H,15,16)
InChIKey
OFALKCFDSLWCOM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1[nH]nc(c1)C(=O)O)F
Isomeric Smiles
c1(n[nH]c(c1)c1c(ccc(c1)F)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1647806
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.43793258
LogD (pH = 7.4)
-1.5784062
Log P
1.8731202
Molar Refractivity
58.3229
Polarizability
22.654806
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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