Molecule

ID:31370

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀BrNO
Molecular Mass
252.1072
Exact Mass
250.99457595
Charge
0
InChI
InChI=1S/C11H10BrNO/c1-7(12)11(14)9-6-13-10-5-3-2-4-8(9)10/h2-7,13H,1H3
InChIKey
NKDRSWRYWHAWHV-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1c[nH]c2c1cccc2)Br
Isomeric Smiles
c1(c[nH]c2c1cccc2)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
13.200299
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.9212587
LogD (pH = 7.4)
2.921258
Log P
2.9212587
Molar Refractivity
59.7779
Polarizability
23.716091
Polar Surface Area
32.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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