Molecule
ID:123264
General Information
Molecular Formula
C₁₀H₁₁BrN₂O
Molecular Mass
255.11114
Exact Mass
254.00547498
Charge
0
InChI
InChI=1S/C10H11BrN2O/c1-2-13-8-4-3-6(11)5-7(8)9(12)10(13)14/h3-5,9H,2,12H2,1H3
InChIKey
REBQQJVPHFRTLE-UHFFFAOYSA-N
Canonic Smiles
CCN1c2ccc(cc2C(C1=O)N)Br
Isomeric Smiles
N1(C(=O)C(c2c1ccc(c2)Br)N)CC
Calculated Properties
JChem
Acid pKa
14.175388
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.64833045
LogD (pH = 7.4)
0.931674
Log P
1.2396365
Molar Refractivity
58.0679
Polarizability
22.485466
Polar Surface Area
46.33
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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