Molecule

ID:23752

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BrN₂O
Molecular Mass
257.12702
Exact Mass
256.02112505
Charge
0
InChI
InChI=1S/C10H13BrN2O/c1-10(2,3)9(14)13-8-4-7(11)5-12-6-8/h4-6H,1-3H3,(H,13,14)
InChIKey
OKUYTVHRBWHVQU-UHFFFAOYSA-N
Canonic Smiles
Brc1cncc(c1)NC(=O)C(C)(C)C
Isomeric Smiles
c1(cncc(c1)NC(=O)C(C)(C)C)Br
Calculated Properties
JChem
Acid pKa
12.373494
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.560996
LogD (pH = 7.4)
2.561561
Log P
2.5615728
Molar Refractivity
60.0893
Polarizability
22.66127
Polar Surface Area
41.99
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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