Molecule

ID:4881

General Information
Structure
MolImage
Molecular Formula
C₁₅H₉BrO₃
Molecular Mass
317.13416
Exact Mass
315.97350615
Charge
0
InChI
InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
InChIKey
DHPCBFMFERFZLR-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O
Isomeric Smiles
c1(cc2c(cc1)C(=C(C2=O)c1ccc(cc1)O)Br)O
Calculated Properties
JChem
Acid pKa
8.454819
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.296329
LogD (pH = 7.4)
3.2597404
Log P
3.2968078
Molar Refractivity
76.7671
Polarizability
28.56774
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.1
LOG S
-4.08
Solubility (Water)
2.66e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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