Molecule

ID:53256

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₂
Molecular Mass
251.32474
Exact Mass
251.16337693
Charge
0
InChI
InChI=1S/C13H21N3O2/c1-15(10-6-4-3-5-7-10)9-11-8-12(13(17)18)14-16(11)2/h8,10H,3-7,9H2,1-2H3,(H,17,18)
InChIKey
ZOYBFNSGZHHHCE-UHFFFAOYSA-N
Canonic Smiles
CN(C1CCCCC1)Cc1cc(nn1C)C(=O)O
Isomeric Smiles
c1c(n(nc1C(=O)O)C)CN(C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
2.9717166
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.62626433
LogD (pH = 7.4)
-0.6430112
Log P
-0.62603956
Molar Refractivity
81.28
Polarizability
26.777077
Polar Surface Area
58.36
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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