Molecule

ID:59194

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-7-4-5-13-6-8(2-3-9(14)15)12-10(13)11-7/h4-6H,2-3H2,1H3,(H,14,15)
InChIKey
UCNAZGDAZBMRNL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn2c(n1)nc(c2)CCC(=O)O
Isomeric Smiles
c1(ccn2c(n1)nc(c2)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.232603
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.5608455
LogD (pH = 7.4)
-3.2266347
Log P
-0.507509
Molar Refractivity
54.8659
Polarizability
20.251816
Polar Surface Area
67.49
Rotatable Bonds
3
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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