Molecule

ID:81535

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇ClN₄O
Molecular Mass
270.67388
Exact Mass
270.03083854
Charge
0
InChI
InChI=1S/C13H7ClN4O/c14-8-1-2-11-9(3-8)12(7(4-15)5-16)10(6-17)13(18)19-11/h1-3,7,12H,18H2
InChIKey
LUHSXKVJMVDOMF-UHFFFAOYSA-N
Canonic Smiles
N#CC(C1C(=C(N)Oc2c1cc(Cl)cc2)C#N)C#N
Isomeric Smiles
O1C(=C(C(c2cc(ccc12)Cl)C(C#N)C#N)C#N)N
Calculated Properties
JChem
Acid pKa
8.183754
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.477588
LogD (pH = 7.4)
1.4136189
Log P
1.4785482
Molar Refractivity
78.3095
Polarizability
25.519392
Polar Surface Area
106.62
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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