Molecule

ID:53712

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O₂
Molecular Mass
261.2798
Exact Mass
261.12257475
Charge
0
InChI
InChI=1S/C12H15N5O2/c1-12(2,10-14-16-17-15-10)13-11(18)19-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,18)(H,14,15,16,17)
InChIKey
ACWOJRCVVWNQMC-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(c1nnn[nH]1)(C)C)OCc1ccccc1
Isomeric Smiles
c1(nnn[nH]1)C(NC(=O)OCc1ccccc1)(C)C
Calculated Properties
JChem
Acid pKa
3.977565
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.31549352
LogD (pH = 7.4)
-0.013132281
Log P
1.5921115
Molar Refractivity
71.0062
Polarizability
26.138826
Polar Surface Area
92.79
Rotatable Bonds
5
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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