Molecule

ID:51034

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrClNO
Molecular Mass
258.4991
Exact Mass
256.92430347
Charge
0
InChI
InChI=1S/C9H5BrClNO/c10-5-1-2-6-7(4-13)9(11)12-8(6)3-5/h1-4,12H
InChIKey
PCWHDYUIBRZNGM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)[nH]c2c1ccc(c2)Br
Isomeric Smiles
c1(c([nH]c2c1ccc(c2)Br)Cl)C=O
Calculated Properties
JChem
Acid pKa
10.620184
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.8723152
LogD (pH = 7.4)
2.8720887
Log P
2.872318
Molar Refractivity
56.1572
Polarizability
22.131275
Polar Surface Area
32.86
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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