Molecule

ID:44015

General Information
Structure
Molecular Formula
C₉H₆BrNO₂
Molecular Mass
240.05344
Exact Mass
238.95819044
Charge
0
InChI
InChI=1S/C9H6BrNO2/c10-7-5-3-1-2-4-6(5)11-8(7)9(12)13/h1-4,11H,(H,12,13)
InChIKey
KOTZNHLNBDTYMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1[nH]c2c(c1Br)cccc2
Isomeric Smiles
c1([nH]c2c(c1Br)cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4997795
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.42645916
LogD (pH = 7.4)
-0.95707554
Log P
2.4183445
Molar Refractivity
51.901
Polarizability
20.672115
Polar Surface Area
53.09
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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