Molecule

ID:37769

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-2-11-14-12(8-9-13(17)18)16(15-11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,17,18)
InChIKey
SWCXTICVPLGHBY-UHFFFAOYSA-N
Canonic Smiles
CCc1nn(c(n1)CCC(=O)O)c1ccccc1
Isomeric Smiles
n1(c(nc(n1)CC)CCC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.223018
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1929519
LogD (pH = 7.4)
-0.54511976
Log P
2.491459
Molar Refractivity
68.1791
Polarizability
26.161537
Polar Surface Area
68.01
Rotatable Bonds
5
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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