Molecule
ID:53713
General Information
Molecular Formula
C₉H₅BrClNO
Molecular Mass
258.4991
Exact Mass
256.92430347
Charge
0
InChI
InChI=1S/C9H5BrClNO/c10-6-2-1-3-7-8(6)5(4-13)9(11)12-7/h1-4,12H
InChIKey
JKMRQERITCEACQ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)[nH]c2c1c(Br)ccc2
Isomeric Smiles
c1(c([nH]c2c1c(Br)ccc2)Cl)C=O
Calculated Properties
JChem
Acid pKa
10.642985
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8723154
LogD (pH = 7.4)
2.8721004
Log P
2.872318
Molar Refractivity
56.1572
Polarizability
22.134996
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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