Molecule

ID:72763

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₂O₂
Molecular Mass
261.11572
Exact Mass
260.01603967
Charge
0
InChI
InChI=1S/C9H13N2O2.BrH/c1-10(2)9(12)13-8-5-4-6-11(3)7-8;/h4-7H,1-3H3;1H/q+1;/p-1
InChIKey
VNYBTNPBYXSMOO-UHFFFAOYSA-M
Canonic Smiles
C[n+]1cccc(c1)OC(=O)N(C)C.[Br-]
Isomeric Smiles
c1c(ccc[n+]1C)OC(=O)N(C)C.[Br-]
Calculated Properties
Provided by Enamine
CLogP
-4.26
H Donor
0
Polar Surface Area
33.42
Rotatable Bonds
2
JChem
Polar Surface Area
33.42
H Donor
0
H Acceptors
1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Log P
-3.47
LogD (pH = 5.5)
-3.47
LogD (pH = 7.4)
-3.47
Molar Refractivity
49.66
Polarizability
18.86
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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