Molecule

ID:31310

General Information
Structure
Molecular Formula
C₁₃H₁₃N₅O₂
Molecular Mass
271.27462
Exact Mass
271.10692468
Charge
0
InChI
InChI=1S/C13H13N5O2/c1-3-17-7-9(8(2)15-17)11-4-5-14-12-6-10(13(19)20)16-18(11)12/h4-7H,3H2,1-2H3,(H,19,20)
InChIKey
CZOQMUVPEHVOBC-UHFFFAOYSA-N
Canonic Smiles
CCn1nc(c(c1)c1ccnc2n1nc(c2)C(=O)O)C
Isomeric Smiles
n12nc(cc1nccc2c1c(nn(c1)CC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.208876
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1604671
LogD (pH = 7.4)
-2.2768068
Log P
0.8404519
Molar Refractivity
93.915
Polarizability
27.865416
Polar Surface Area
85.31
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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