Molecule

ID:21663

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O₂
Molecular Mass
221.2557
Exact Mass
221.11642674
Charge
0
InChI
InChI=1S/C11H15N3O2/c1-7(2)10(15)13-9-5-3-8(4-6-9)11(16)14-12/h3-7H,12H2,1-2H3,(H,13,15)(H,14,16)
InChIKey
HOULIXFTBYXIJA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1ccc(cc1)NC(=O)C(C)C
Isomeric Smiles
C(=O)(Nc1ccc(C(=O)NN)cc1)C(C)C
Calculated Properties
JChem
Acid pKa
13.392792
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0077454
LogD (pH = 7.4)
1.0086312
Log P
1.0086429
Molar Refractivity
63.6849
Polarizability
23.16038
Polar Surface Area
84.22
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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