Molecule

ID:41479

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrClN₂O₂
Molecular Mass
301.52384
Exact Mass
299.93011712
Charge
0
InChI
InChI=1S/C10H6BrClN2O2/c11-9-8(10(15)16)5-13-14(9)7-3-1-2-6(12)4-7/h1-5H,(H,15,16)
InChIKey
YZDNJDMTSOAWQE-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)n1ncc(c1Br)C(=O)O
Isomeric Smiles
c1(c(cnn1c1cc(Cl)ccc1)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.3114557
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6166708
LogD (pH = 7.4)
-0.6341093
Log P
2.7898
Molar Refractivity
63.8855
Polarizability
24.621359
Polar Surface Area
55.12
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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