Molecule

ID:114981

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁BrN₂O₃
Molecular Mass
311.13134
Exact Mass
309.99530422
Charge
0
InChI
InChI=1S/C12H11BrN2O3/c1-17-8-5-3-4-7(6-8)10-9(13)11(15-14-10)12(16)18-2/h3-6H,1-2H3,(H,14,15)
InChIKey
WRLBFDWKRRLEJC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(c1Br)C(=O)OC
Isomeric Smiles
c1(c(c(n[nH]1)c1cc(OC)ccc1)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
7.6308155
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8419397
LogD (pH = 7.4)
2.650482
Log P
2.8450649
Molar Refractivity
70.4984
Polarizability
27.8533
Polar Surface Area
64.21
Rotatable Bonds
4
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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