Molecule

ID:103969

General Information
Structure
MolImage
Molecular Formula
C₇H₁₀BrNO₂
Molecular Mass
220.0638
Exact Mass
218.98949057
Charge
0
InChI
InChI=1S/C7H9NO2.BrH/c8-4-5-1-2-6(9)7(10)3-5;/h1-3,9-10H,4,8H2;1H
InChIKey
BVFZTXFCZAXSHN-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(c(c1)O)O.Br
Isomeric Smiles
Br.NCc1ccc(O)c(O)c1
Calculated Properties
JChem
Acid pKa
9.6087055
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.431261
LogD (pH = 7.4)
-1.1798811
Log P
-0.066084325
Molar Refractivity
38.4932
Polarizability
14.901589
Polar Surface Area
66.48
Rotatable Bonds
1
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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