Molecule

ID:104715

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅O₂
Molecular Mass
271.27462
Exact Mass
271.10692468
Charge
0
InChI
InChI=1S/C13H13N5O2/c1-2-7-20-9-6-4-3-5-8(9)11-14-12-10(13(19)15-11)16-18-17-12/h3-6H,2,7H2,1H3,(H2,14,15,16,17,18,19)
InChIKey
REZGGXNDEMKIQB-UHFFFAOYSA-N
Canonic Smiles
CCCOc1ccccc1c1nc(=O)c2c([nH]1)nn[nH]2
Isomeric Smiles
CCCOc1c(cccc1)c1nc(=O)c2c([nH]1)nn[nH]2
Calculated Properties
JChem
Acid pKa
6.142505
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.1778634
LogD (pH = 7.4)
0.67267376
Log P
2.2653344
Molar Refractivity
74.2885
Polarizability
26.967182
Polar Surface Area
92.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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