Molecule

ID:90908

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₂
Molecular Mass
207.22912
Exact Mass
207.10077667
Charge
0
InChI
InChI=1S/C10H13N3O2/c14-10(15)8-4-5-9(12-11-8)13-6-2-1-3-7-13/h4-5H,1-3,6-7H2,(H,14,15)
InChIKey
CUUNLKPJZNOYJC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nn1)N1CCCCC1
Isomeric Smiles
n1nc(ccc1N1CCCCC1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8677082
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.43103293
LogD (pH = 7.4)
-1.9338812
Log P
1.3721042
Molar Refractivity
57.5327
Polarizability
20.54853
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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