Molecule

ID:36811

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClN₃O₃
Molecular Mass
239.61524
Exact Mass
239.00976875
Charge
0
InChI
InChI=1S/C9H6ClN3O3/c10-7-2-1-6(13(15)16)5-8(7)12-9(14)3-4-11/h1-2,5H,3H2,(H,12,14)
InChIKey
FWTFYRRCXSMWIS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(NC(=O)CC#N)c(cc1)Cl
Isomeric Smiles
c1cc(cc(c1Cl)NC(=O)CC#N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
11.88118
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7051622
LogD (pH = 7.4)
1.7051487
Log P
1.7051624
Molar Refractivity
58.3739
Polarizability
20.83517
Polar Surface Area
98.71
Rotatable Bonds
3
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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