Molecule

ID:22566

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClN₂O₃
Molecular Mass
250.63788
Exact Mass
250.01451977
Charge
0
InChI
InChI=1S/C11H7ClN2O3/c12-9-4-5-10(14-13-9)17-8-3-1-2-7(6-8)11(15)16/h1-6H,(H,15,16)
InChIKey
IHEFRJFIDRTBEU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nn1)Oc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(ccc1)Oc1ccc(nn1)Cl)O
Calculated Properties
JChem
Acid pKa
3.8173597
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.666922
LogD (pH = 7.4)
-0.90197146
Log P
2.3523529
Molar Refractivity
63.441
Polarizability
23.241886
Polar Surface Area
72.31
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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