Molecule

ID:36056

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClN₃
Molecular Mass
217.65432
Exact Mass
217.04067495
Charge
0
InChI
InChI=1S/C11H8ClN3/c1-6-2-3-8-7(4-6)9-10(15-8)11(12)14-5-13-9/h2-5,15H,1H3
InChIKey
LNQODADCKCYIRF-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)c1ncnc(c1[nH]2)Cl
Isomeric Smiles
c1(ccc2[nH]c3c(c2c1)ncnc3Cl)C
Calculated Properties
JChem
Acid pKa
10.845042
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.890867
LogD (pH = 7.4)
2.890732
Log P
2.890869
Molar Refractivity
60.6718
Polarizability
25.001204
Polar Surface Area
41.57
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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