Molecule
ID:123554
General Information
Molecular Formula
C₉H₇BrO₃
Molecular Mass
243.05408
Exact Mass
241.95785608
Charge
0
InChI
InChI=1S/C9H7BrO3/c10-8-1-6(3-11)9-7(2-8)4-12-5-13-9/h1-3H,4-5H2
InChIKey
ABGWMSFGSYCWOA-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cc2c1OCOC2
Isomeric Smiles
c1(c2c(cc(c1)Br)COCO2)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1111822
LogD (pH = 7.4)
2.1111822
Log P
2.1111822
Molar Refractivity
51.1356
Polarizability
19.499695
Polar Surface Area
35.53
Rotatable Bonds
1
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
No Data Available
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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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