Molecule

ID:83464

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂O₂
Molecular Mass
271.11054
Exact Mass
270.0003896
Charge
0
InChI
InChI=1S/C10H11N2O2.BrH/c1-2-14-10(13)8-12-5-3-9(7-11)4-6-12;/h3-6H,2,8H2,1H3;1H/q+1;/p-1
InChIKey
BPLZSPLYGICJPA-UHFFFAOYSA-M
Canonic Smiles
CCOC(=O)C[n+]1ccc(cc1)C#N.[Br-]
Isomeric Smiles
[n+]1(ccc(cc1)C#N)CC(=O)OCC.[Br-]
Calculated Properties
JChem
Acid pKa
17.300224
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.3510134
LogD (pH = 7.4)
-3.3510134
Log P
-3.3510134
Molar Refractivity
51.3804
Polarizability
19.64143
Polar Surface Area
53.97
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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