Molecule

ID:63155

General Information
Structure
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-12-7-4-5(10)2-3-6(7)8(11-12)9(13)14/h2-4H,1H3,(H,13,14)
InChIKey
OPJAPPYKVWTEQM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)n(C)nc2C(=O)O
Isomeric Smiles
c1c(Br)cc2c(c(C(=O)O)nn2C)c1
Calculated Properties
JChem
Acid pKa
3.117313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.12253019
LogD (pH = 7.4)
-1.2267454
Log P
2.2321696
Molar Refractivity
65.7961
Polarizability
21.593962
Polar Surface Area
55.12
Rotatable Bonds
1
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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