Molecule

ID:14146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂
Molecular Mass
253.68488
Exact Mass
253.06180432
Charge
0
InChI
InChI=1S/C11H11N3O2.ClH/c1-7(11(15)16)14-10-8-4-2-3-5-9(8)12-6-13-10;/h2-7H,1H3,(H,15,16)(H,12,13,14);1H
InChIKey
AKYCPBYSDCBNCG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Nc1ncnc2c1cccc2)C.Cl
Isomeric Smiles
c12c(NC(C(=O)O)C)ncnc1cccc2.Cl
Calculated Properties
JChem
Acid pKa
3.6663513
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.18829498
LogD (pH = 7.4)
-1.6912246
Log P
0.31705958
Molar Refractivity
59.8863
Polarizability
23.217327
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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