Molecule
ID:33635
General Information
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c12-11(15)10(9-1-3-13-4-2-9)14-5-7-16-8-6-14/h1-4,10H,5-8H2,(H2,12,15)
InChIKey
REWIGGQBAYLJCU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C(c1ccncc1)N1CCOCC1
Isomeric Smiles
N1(C(C(=O)N)c2ccncc2)CCOCC1
Calculated Properties
JChem
Acid pKa
15.527025
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7821654
LogD (pH = 7.4)
-0.64060694
Log P
-0.6385333
Molar Refractivity
59.1704
Polarizability
23.184937
Polar Surface Area
68.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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