Molecule

ID:21920

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₃
Molecular Mass
287.1497
Exact Mass
286.02045634
Charge
0
InChI
InChI=1S/C12H15BrO3/c1-3-8(2)9-4-5-11(10(13)6-9)16-7-12(14)15/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKey
GIPLHUGPRXWFTG-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)OCC(=O)O)C
Isomeric Smiles
c1(cc(ccc1OCC(=O)O)C(CC)C)Br
Calculated Properties
JChem
Acid pKa
2.9117503
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2095968
LogD (pH = 7.4)
0.26771224
Log P
3.7518883
Molar Refractivity
65.0204
Polarizability
25.345455
Polar Surface Area
46.53
Rotatable Bonds
5
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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