Molecule

ID:77929

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O
Molecular Mass
293.15912
Exact Mass
292.02112505
Charge
0
InChI
InChI=1S/C13H13BrN2O/c14-12-5-3-11(4-6-12)13(17)2-1-8-16-9-7-15-10-16/h3-7,9-10H,1-2,8H2
InChIKey
JYNSQBPZCFNNGF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)C(=O)CCCn1cncc1
Isomeric Smiles
Brc1ccc(cc1)C(=O)CCCn1cncc1
Calculated Properties
JChem
Acid pKa
16.029465
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0722358
LogD (pH = 7.4)
2.536402
Log P
2.6051009
Molar Refractivity
70.8884
Polarizability
26.914598
Polar Surface Area
34.89
Rotatable Bonds
5
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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