Molecule

ID:40373

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClN₄O
Molecular Mass
274.70564
Exact Mass
274.06213867
Charge
0
InChI
InChI=1S/C13H11ClN4O/c1-7-8(2)16-11-5-9(3-4-10(11)15-7)13-18-17-12(6-14)19-13/h3-5H,6H2,1-2H3
InChIKey
YDBUYGGWNJPSQJ-UHFFFAOYSA-N
Canonic Smiles
ClCc1nnc(o1)c1ccc2c(c1)nc(c(n2)C)C
Isomeric Smiles
n1c(oc(n1)CCl)c1cc2nc(c(nc2cc1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.228298
LogD (pH = 7.4)
1.2284355
Log P
1.2284372
Molar Refractivity
81.8545
Polarizability
28.631935
Polar Surface Area
64.7
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
Molecule Details
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References
Bioactivity
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