Molecule

ID:90993

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO₂
Molecular Mass
257.12372
Exact Mass
256.00989166
Charge
0
InChI
InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-5-4-6-9(12)7-8/h4-7H,1-3H3
InChIKey
NPVLZVSAZXTBSR-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)C(=O)OC(C)(C)C
Isomeric Smiles
O=C(c1cc(ccc1)Br)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7994351
LogD (pH = 7.4)
3.7994351
Log P
3.7994351
Molar Refractivity
59.5117
Polarizability
23.05975
Polar Surface Area
26.3
Rotatable Bonds
3
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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