Molecule

ID:38306

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇BrN₂O
Molecular Mass
263.09008
Exact Mass
261.97417485
Charge
0
InChI
InChI=1S/C11H7BrN2O/c12-9-3-1-2-7-8(6-14-11(7)9)10(15)4-5-13/h1-3,6,14H,4H2
InChIKey
OYNXVZJENHJPBN-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1[nH]cc2C(=O)CC#N
Isomeric Smiles
[nH]1cc(c2cccc(c12)Br)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
12.14244
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3485851
LogD (pH = 7.4)
2.3485775
Log P
2.3485854
Molar Refractivity
60.4935
Polarizability
23.705942
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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