Molecule

ID:120598

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂
Molecular Mass
279.72216
Exact Mass
279.07745438
Charge
0
InChI
InChI=1S/C13H14ClN3O2/c1-2-19-13(18)10-7-16-17(12(10)15)8-9-5-3-4-6-11(9)14/h3-7H,2,8,15H2,1H3
InChIKey
CHLSZKUFTHCDDD-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)Cc1ccccc1Cl
Isomeric Smiles
c1(c(n(nc1)Cc1c(Cl)cccc1)N)C(=O)OCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0000515
LogD (pH = 7.4)
3.0002708
Log P
3.0002737
Molar Refractivity
85.1064
Polarizability
27.80769
Polar Surface Area
70.14
Rotatable Bonds
5
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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