Molecule

ID:53252

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₁N₃O₂
Molecular Mass
251.32474
Exact Mass
251.16337693
Charge
0
InChI
InChI=1S/C13H21N3O2/c1-15(11-6-4-3-5-7-11)9-10-8-12(13(17)18)16(2)14-10/h8,11H,3-7,9H2,1-2H3,(H,17,18)
InChIKey
KGSFSMQCQHOHJQ-UHFFFAOYSA-N
Canonic Smiles
CN(C1CCCCC1)Cc1cc(n(n1)C)C(=O)O
Isomeric Smiles
c1c(nn(c1C(=O)O)C)CN(C1CCCCC1)C
Calculated Properties
JChem
Acid pKa
2.9936097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9294945
LogD (pH = 7.4)
-0.97177017
Log P
-0.9300077
Molar Refractivity
81.1298
Polarizability
26.773859
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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