Molecule

ID:39698

General Information
Structure
Molecular Formula
C₁₁H₆ClN₃O₂
Molecular Mass
247.63724
Exact Mass
247.01485413
Charge
0
InChI
InChI=1S/C11H6ClN3O2/c12-8-1-3-9(4-2-8)15-6-7(5-13)10(16)14-11(15)17/h1-4,6H,(H,14,16,17)
InChIKey
UTWHPUGRDCGNEG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cn(c2ccc(cc2)Cl)c(=O)[nH]c1=O
Isomeric Smiles
c1(=O)[nH]c(=O)c(cn1c1ccc(cc1)Cl)C#N
Calculated Properties
JChem
Acid pKa
1.4252211
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4975401
LogD (pH = 7.4)
-0.50065774
Log P
1.4422468
Molar Refractivity
60.502
Polarizability
22.776968
Polar Surface Area
73.2
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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