Molecule
ID:84557
General Information
Molecular Formula
C₁₃H₁₃N₅O₂
Molecular Mass
271.27462
Exact Mass
271.10692468
Charge
0
InChI
InChI=1S/C13H13N5O2/c1-2-20-13(19)9-7-15-18-10-6-4-3-5-8(10)11(17-14)16-12(9)18/h3-7H,2,14H2,1H3,(H,16,17)
InChIKey
CDTMINPTBVPVDP-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn2c1nc(NN)c1c2cccc1
Isomeric Smiles
n12c(c(cn1)C(=O)OCC)nc(c1c2cccc1)NN
Calculated Properties
JChem
Acid pKa
18.028631
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0099587
LogD (pH = 7.4)
2.017965
Log P
2.0182354
Molar Refractivity
86.8954
Polarizability
28.725502
Polar Surface Area
94.54
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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