Molecule

ID:70687

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₂
Molecular Mass
252.06414
Exact Mass
250.95819044
Charge
0
InChI
InChI=1S/C10H6BrNO2/c11-7-2-1-3-8-6(7)4-5-9(12-8)10(13)14/h1-5H,(H,13,14)
InChIKey
JEOYZEDYEKDXQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(n1)cccc2Br
Isomeric Smiles
n1c(ccc2c(cccc12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
0.90894926
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0709863
LogD (pH = 7.4)
-0.3848786
Log P
2.9430864
Molar Refractivity
54.4863
Polarizability
22.05577
Polar Surface Area
50.19
Rotatable Bonds
1
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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