Molecule

ID:69280

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₂
Molecular Mass
252.06414
Exact Mass
250.95819044
Charge
0
InChI
InChI=1S/C10H6BrNO2/c11-8-3-1-2-6-4-7(10(13)14)5-12-9(6)8/h1-5H,(H,13,14)
InChIKey
QMAXUQVGYIBBKN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)cccc2Br
Isomeric Smiles
n1cc(cc2cccc(c12)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.736371
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7822995
LogD (pH = 7.4)
-0.7380343
Log P
2.557236
Molar Refractivity
54.8583
Polarizability
22.055408
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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