Molecule

ID:88475

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂
Molecular Mass
253.68488
Exact Mass
253.06180432
Charge
0
InChI
InChI=1S/C11H12ClN3O2/c1-4-17-11(16)7-5-13-10-8(9(7)12)6(2)14-15(10)3/h5H,4H2,1-3H3
InChIKey
QJXXEUYFFZWYCX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2c(c1Cl)c(C)nn2C
Isomeric Smiles
n1c(c2c(ncc(c2Cl)C(=O)OCC)n1C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6653517
LogD (pH = 7.4)
1.6654717
Log P
1.6654731
Molar Refractivity
75.255
Polarizability
24.833199
Polar Surface Area
57.01
Rotatable Bonds
3
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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