Molecule

ID:123000

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-6(2)9-5-8(12(16)17)10-7(3)14-15(4)11(10)13-9/h5-6H,1-4H3,(H,16,17)
InChIKey
KRBKBSUHIBFJRE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)nn2C)C(C)C
Isomeric Smiles
c12c(c(cc(n2)C(C)C)C(=O)O)c(nn1C)C
Calculated Properties
JChem
Acid pKa
3.528571
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.24181789
LogD (pH = 7.4)
-1.6366181
Log P
1.5843557
Molar Refractivity
74.7254
Polarizability
24.39856
Polar Surface Area
68.01
Rotatable Bonds
2
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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