Molecule

ID:33243

General Information
Structure
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-8-2-4-9(5-3-8)13-10(15)6-7-11(16)14-12/h2-5H,6-7,12H2,1H3,(H,13,15)(H,14,16)
InChIKey
HIYONTTUXHSTJV-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CCC(=O)Nc1ccc(cc1)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C)CCC(=O)NN
Calculated Properties
JChem
Acid pKa
12.593487
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.44454265
LogD (pH = 7.4)
0.44580337
Log P
0.445822
Molar Refractivity
63.1618
Polarizability
23.30065
Polar Surface Area
84.22
Rotatable Bonds
4
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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