Molecule

ID:28547

General Information
Structure
Molecular Formula
C₁₂H₁₁BrN₂O₃
Molecular Mass
311.13134
Exact Mass
309.99530422
Charge
0
InChI
InChI=1S/C12H11BrN2O3/c1-18-11-3-2-8(12(16)17)4-9(11)6-15-7-10(13)5-14-15/h2-5,7H,6H2,1H3,(H,16,17)
InChIKey
GEJSZHKSJGWWSQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1Cn1ncc(c1)Br)C(=O)O
Isomeric Smiles
n1(ncc(c1)Br)Cc1cc(C(=O)O)ccc1OC
Calculated Properties
JChem
Acid pKa
4.3292785
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.196733
LogD (pH = 7.4)
-0.5474784
Log P
2.3942432
Molar Refractivity
80.9162
Polarizability
26.286837
Polar Surface Area
64.35
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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