Molecule

ID:38090

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-13(2)6-3-4-7-8(5-6)10(15)12-11-9(7)14/h3-5H,1-2H3,(H,11,14)(H,12,15)
InChIKey
YUHXSGIOAZZWRU-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc2c(c1)c(=O)[nH][nH]c2=O)C
Isomeric Smiles
c1(ccc2c(c1)c(=O)[nH][nH]c2=O)N(C)C
Calculated Properties
JChem
Acid pKa
13.712776
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.22314186
LogD (pH = 7.4)
0.22340567
Log P
0.22340922
Molar Refractivity
57.0434
Polarizability
20.137028
Polar Surface Area
61.44
Rotatable Bonds
1
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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