Molecule
ID:71571
General Information
Molecular Formula
C₁₃H₁₅BrO₃
Molecular Mass
299.1604
Exact Mass
298.02045634
Charge
0
InChI
InChI=1S/C13H15BrO3/c14-11-3-1-10(2-4-11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)
InChIKey
KZCDJCVOJBNCHR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(CCOCC1)Cc1ccc(cc1)Br
Isomeric Smiles
C1OCCC(C1)(C(=O)O)Cc1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
3.5703304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1768327
LogD (pH = 7.4)
-0.25236478
Log P
3.1007996
Molar Refractivity
68.2142
Polarizability
26.539858
Polar Surface Area
46.53
Rotatable Bonds
3
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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