Molecule

ID:64866

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆ClN₃O₂
Molecular Mass
257.71664
Exact Mass
257.09310445
Charge
0
InChI
InChI=1S/C11H15N3O2.ClH/c1-2-16-11(15)5-9-8-3-4-12-6-10(8)14-7-13-9;/h7,12H,2-6H2,1H3;1H
InChIKey
NHAMARPLFWZOAB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)Cc1ncnc2c1CCNC2.Cl
Isomeric Smiles
n1cnc2c(c1CC(=O)OCC)CCNC2.Cl
Calculated Properties
JChem
Acid pKa
19.946177
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.002137
LogD (pH = 7.4)
-0.2913382
Log P
0.25574532
Molar Refractivity
59.211
Polarizability
22.929445
Polar Surface Area
64.11
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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