Molecule

ID:68423

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆BrNO₂
Molecular Mass
252.06414
Exact Mass
250.95819044
Charge
0
InChI
InChI=1S/C10H6BrNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
InChIKey
LUHABDKNXNXNTO-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
n1c(cc(c2ccccc12)C(=O)O)Br
Calculated Properties
JChem
Acid pKa
3.5501168
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.81930035
LogD (pH = 7.4)
-0.59705037
Log P
2.762758
Molar Refractivity
55.7005
Polarizability
22.10467
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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