Molecule

ID:14047

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂ClN₃O₂
Molecular Mass
253.68488
Exact Mass
253.06180432
Charge
0
InChI
InChI=1S/C11H11N3O2.ClH/c1-7-6-10(12)14(13-7)9-4-2-8(3-5-9)11(15)16;/h2-6H,12H2,1H3,(H,15,16);1H
InChIKey
MFFDSGCFWSUCJB-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)N)c1ccc(cc1)C(=O)O.Cl
Isomeric Smiles
n1(c2ccc(cc2)C(=O)O)nc(cc1N)C.Cl
Calculated Properties
JChem
Acid pKa
4.6717668
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.13072449
LogD (pH = 7.4)
-1.6327399
Log P
0.7355002
Molar Refractivity
60.2211
Polarizability
22.632381
Polar Surface Area
81.14
Rotatable Bonds
2
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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