Molecule

ID:115527

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O₂
Molecular Mass
251.669
Exact Mass
251.04615426
Charge
0
InChI
InChI=1S/C11H10ClN3O2/c1-17-11(16)9-6-14-15(10(9)13)8-4-2-7(12)3-5-8/h2-6H,13H2,1H3
InChIKey
SKWPKQFDGNJKAN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnn(c1N)c1ccc(cc1)Cl
Isomeric Smiles
c1(c(cnn1c1ccc(cc1)Cl)C(=O)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5768447
LogD (pH = 7.4)
2.5769496
Log P
2.576951
Molar Refractivity
65.2035
Polarizability
24.857117
Polar Surface Area
70.14
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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