Molecule

ID:45190

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-5-6-4-7(10)9(13)12-8(6)2-3-11-5/h2-4H,1H3,(H,12,13)
InChIKey
QGAALXRVYLRZQM-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2ccnc(c2cc1Br)C
Isomeric Smiles
[nH]1c(=O)c(cc2c1ccnc2C)Br
Calculated Properties
JChem
Acid pKa
12.474479
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6603394
LogD (pH = 7.4)
1.3132824
Log P
1.3363336
Molar Refractivity
55.3231
Polarizability
19.819595
Polar Surface Area
41.99
Rotatable Bonds
0
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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