Molecule

ID:11406

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
DQDZZJOQSXHOES-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cn1nnc2c1cccc2)C
Isomeric Smiles
n1n(c2c(n1)cccc2)CC(C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.24007
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4020119
LogD (pH = 7.4)
-1.3229188
Log P
1.6829406
Molar Refractivity
64.6326
Polarizability
21.647224
Polar Surface Area
68.01
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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