Molecule

ID:65559

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁BrN₂O₃
Molecular Mass
299.12064
Exact Mass
297.99530422
Charge
0
InChI
InChI=1S/C11H11BrN2O3/c1-11(2,3)10-14-6-7(17-10)5(9(15)16)4-13-8(6)12/h4H,1-3H3,(H,15,16)
InChIKey
FVLPJXWLIMBZRO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc(c2c1oc(n2)C(C)(C)C)Br
Isomeric Smiles
c1(cnc(c2c1oc(n2)C(C)(C)C)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
4.336586
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4662712
LogD (pH = 7.4)
-0.27940527
Log P
2.6566517
Molar Refractivity
64.4305
Polarizability
25.536274
Polar Surface Area
76.22
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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