Molecule

ID:38092

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-2-5-12-7-3-4-8-9(6-7)11(16)14-13-10(8)15/h3-4,6,12H,2,5H2,1H3,(H,13,15)(H,14,16)
InChIKey
PGQOPOZRKLAWGY-UHFFFAOYSA-N
Canonic Smiles
CCCNc1ccc2c(c1)c(=O)[nH][nH]c2=O
Isomeric Smiles
c1(ccc2c(c1)c(=O)[nH][nH]c2=O)NCCC
Calculated Properties
JChem
Acid pKa
13.726487
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.46545252
LogD (pH = 7.4)
0.46744815
Log P
0.46747383
Molar Refractivity
62.0812
Polarizability
21.966946
Polar Surface Area
70.23
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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