Molecule

ID:18256

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₂
Molecular Mass
233.2664
Exact Mass
233.11642674
Charge
0
InChI
InChI=1S/C12H15N3O2/c1-7-6-11-13-8(2)10(4-5-12(16)17)9(3)15(11)14-7/h6H,4-5H2,1-3H3,(H,16,17)
InChIKey
AHYIJUKMQAHZNZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1c(C)nc2n(c1C)nc(c2)C
Isomeric Smiles
c12n(c(c(c(n1)C)CCC(=O)O)C)nc(c2)C
Calculated Properties
JChem
Acid pKa
4.048752
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.29177436
LogD (pH = 7.4)
-1.9487916
Log P
1.0407069
Molar Refractivity
74.0149
Polarizability
23.740795
Polar Surface Area
67.49
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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