Molecule

ID:21608

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄ClN₃O₂
Molecular Mass
255.70076
Exact Mass
255.07745438
Charge
0
InChI
InChI=1S/C11H14ClN3O2/c1-7-8(12)3-2-4-9(7)14-10(16)5-6-11(17)15-13/h2-4H,5-6,13H2,1H3,(H,14,16)(H,15,17)
InChIKey
WTGANYGATQEHGY-UHFFFAOYSA-N
Canonic Smiles
Cc1c(NC(=O)CCC(=O)NN)cccc1Cl
Isomeric Smiles
c1(c(NC(=O)CCC(=O)NN)cccc1Cl)C
Calculated Properties
JChem
Acid pKa
12.016791
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0485871
LogD (pH = 7.4)
1.049841
Log P
1.0498667
Molar Refractivity
67.9666
Polarizability
25.21012
Polar Surface Area
84.22
Rotatable Bonds
4
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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