Molecule

ID:113008

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇BrO₄
Molecular Mass
271.06418
Exact Mass
269.9527707
Charge
0
InChI
InChI=1S/C10H7BrO4/c1-14-10(13)9-8(12)6-4-5(11)2-3-7(6)15-9/h2-4,12H,1H3
InChIKey
CVTPKEQCPDXWNR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1oc2c(c1O)cc(cc2)Br
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)Br)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.318386
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.164804
LogD (pH = 7.4)
2.851826
Log P
3.1710346
Molar Refractivity
56.4056
Polarizability
22.64366
Polar Surface Area
59.67
Rotatable Bonds
2
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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