Molecule

ID:44522

General Information
Structure
Molecular Formula
C₁₀H₁₀BrNO₃
Molecular Mass
272.0953
Exact Mass
270.98440519
Charge
0
InChI
InChI=1S/C10H10BrNO3/c1-5-10(13)12-8-4-6(14-2)3-7(11)9(8)15-5/h3-5H,1-2H3,(H,12,13)
InChIKey
NJABTSBVZIKABX-UHFFFAOYSA-N
Canonic Smiles
COc1cc2NC(=O)C(Oc2c(c1)Br)C
Isomeric Smiles
c12c(NC(=O)C(O1)C)cc(cc2Br)OC
Calculated Properties
JChem
Acid pKa
11.241583
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9344589
LogD (pH = 7.4)
1.9344001
Log P
1.9344596
Molar Refractivity
59.405
Polarizability
22.478539
Polar Surface Area
47.56
Rotatable Bonds
1
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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