Molecule

ID:114932

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrN₂O₂
Molecular Mass
267.07878
Exact Mass
265.96908947
Charge
0
InChI
InChI=1S/C10H7BrN2O2/c11-7-8(6-4-2-1-3-5-6)12-13-9(7)10(14)15/h1-5H,(H,12,13)(H,14,15)
InChIKey
KCHISGPERJZRFH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]nc(c1Br)c1ccccc1
Isomeric Smiles
c1(c(c(n[nH]1)c1ccccc1)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3862073
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.55434114
LogD (pH = 7.4)
-0.74869984
Log P
2.6568422
Molar Refractivity
59.2661
Polarizability
23.239836
Polar Surface Area
65.98
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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