Molecule

ID:123001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c1-6-10-8(12(16)17)5-9(7-3-4-7)13-11(10)15(2)14-6/h5,7H,3-4H2,1-2H3,(H,16,17)
InChIKey
GMQFFGPSZPLCJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1c(C)nn2C)C1CC1
Isomeric Smiles
c12c(c(cc(n2)C2CC2)C(=O)O)c(nn1C)C
Calculated Properties
JChem
Acid pKa
3.528242
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.705773
LogD (pH = 7.4)
-2.1004174
Log P
1.1208487
Molar Refractivity
72.9232
Polarizability
23.678753
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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