Molecule

ID:11089

General Information
Structure
Molecular Formula
C₁₃H₁₄ClN₃O₂
Molecular Mass
279.72216
Exact Mass
279.07745438
Charge
0
InChI
InChI=1S/C13H13N3O2.ClH/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18;/h3-7H,1-2H3,(H,17,18)(H,14,15,16);1H
InChIKey
WQIOAPKXBQORCT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)nc(n1)Nc1ccccc1C(=O)O.Cl
Isomeric Smiles
c1(nc(cc(n1)C)C)Nc1ccccc1C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.3115492
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.3803116
LogD (pH = 7.4)
0.011752669
Log P
2.497733
Molar Refractivity
67.5937
Polarizability
25.135162
Polar Surface Area
75.11
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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