Molecule

ID:30858

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-8-7-9(10(15)16)13-11(12-8)14-5-3-2-4-6-14/h7H,2-6H2,1H3,(H,15,16)
InChIKey
SHPZZQLFUMCWFR-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(nc(c1)C(=O)O)N1CCCCC1
Isomeric Smiles
c1(nc(C(=O)O)cc(n1)C)N1CCCCC1
Calculated Properties
JChem
Acid pKa
4.7313385
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5557812
LogD (pH = 7.4)
-1.130528
Log P
1.8617349
Molar Refractivity
60.7146
Polarizability
22.299618
Polar Surface Area
66.32
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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