Molecule

ID:38305

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂O
Molecular Mass
263.09008
Exact Mass
261.97417485
Charge
0
InChI
InChI=1S/C11H7BrN2O/c12-7-1-2-8-9(11(15)3-4-13)6-14-10(8)5-7/h1-2,5-6,14H,3H2
InChIKey
ZESUTWLLHSUQED-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1c[nH]c2c1ccc(c2)Br
Isomeric Smiles
[nH]1cc(c2ccc(cc12)Br)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.497238
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3485851
LogD (pH = 7.4)
2.3485818
Log P
2.3485854
Molar Refractivity
60.4935
Polarizability
23.698479
Polar Surface Area
56.65
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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