Molecule

ID:51150

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O₂
Molecular Mass
255.06808
Exact Mass
253.96908947
Charge
0
InChI
InChI=1S/C9H7BrN2O2/c1-4-6(3-11)8(9(13)14)12-5(2)7(4)10/h1-2H3,(H,13,14)
InChIKey
PEMFHBNFHMNPNL-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nc(c(c1C)Br)C)C(=O)O
Isomeric Smiles
n1c(c(c(c(c1C)Br)C)C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2760382
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.21339338
LogD (pH = 7.4)
-1.3776053
Log P
2.068647
Molar Refractivity
53.7624
Polarizability
20.152891
Polar Surface Area
73.98
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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