Molecule

ID:13049

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c12-9-7-8(11(13)15)1-2-10(9)14-3-5-16-6-4-14/h1-2,7H,3-6,12H2,(H2,13,15)
InChIKey
BOLXEIOHNIMMPK-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1N1CCOCC1)C(=O)N
Isomeric Smiles
c1c(c(cc(c1)C(=O)N)N)N1CCOCC1
Calculated Properties
JChem
Acid pKa
15.381633
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.116471104
LogD (pH = 7.4)
-0.11550872
Log P
-0.115496434
Molar Refractivity
63.3399
Polarizability
22.79316
Polar Surface Area
81.58
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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