Molecule

ID:44537

General Information
Structure
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c10-7-3-6(4-11)9(13)12-8(7)5-1-2-5/h3,5H,1-2H2,(H,12,13)
InChIKey
GAHGJKPNUCANQV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)c([nH]c1=O)C1CC1
Isomeric Smiles
c1(c([nH]c(=O)c(c1)C#N)C1CC1)Br
Calculated Properties
JChem
Acid pKa
6.3445106
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0768291
LogD (pH = 7.4)
0.39668426
Log P
1.127867
Molar Refractivity
53.6456
Polarizability
19.282314
Polar Surface Area
52.89
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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