Molecule

ID:36070

General Information
Structure
Molecular Formula
C₁₀H₇BrClNO
Molecular Mass
272.52568
Exact Mass
270.93995353
Charge
0
InChI
InChI=1S/C10H7BrClNO/c11-6-1-2-9-7(3-6)8(5-13-9)10(14)4-12/h1-3,5,13H,4H2
InChIKey
RYJJRBVIRXGVHX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1c[nH]c2c1cc(Br)cc2
Isomeric Smiles
c1cc2c(cc1Br)c(c[nH]2)C(=O)CCl
Calculated Properties
JChem
Acid pKa
13.093585
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9357517
LogD (pH = 7.4)
2.935751
Log P
2.9357517
Molar Refractivity
59.9233
Polarizability
23.873877
Polar Surface Area
32.86
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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