Molecule

ID:124854

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrClN₂O₂
Molecular Mass
301.52384
Exact Mass
299.93011712
Charge
0
InChI
InChI=1S/C10H6BrClN2O2/c11-7-8(13-14-9(7)10(15)16)5-3-1-2-4-6(5)12/h1-4H,(H,13,14)(H,15,16)
InChIKey
CPCHEKRUYGLQLP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1n[nH]c(c1Br)C(=O)O
Isomeric Smiles
c1(c(c(n[nH]1)c1c(Cl)cccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3848445
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1578941
LogD (pH = 7.4)
-0.14408724
Log P
3.260887
Molar Refractivity
64.0709
Polarizability
25.21619
Polar Surface Area
65.98
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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