Molecule
ID:119692
General Information
Molecular Formula
C₁₄H₁₃N₅O₂
Molecular Mass
283.28532
Exact Mass
283.10692468
Charge
0
InChI
InChI=1S/C14H13N5O2/c20-14(21)10(6-9-4-2-1-3-5-9)19-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,20,21)(H2,15,16,17,18,19)/t10-/m0/s1
InChIKey
RXNIJIABLBAEAX-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@@H](Nc1ncnc2c1nc[nH]2)Cc1ccccc1
Isomeric Smiles
c12c(N[C@H](C(=O)O)Cc3ccccc3)ncnc1[nH]cn2
Calculated Properties
JChem
Acid pKa
3.7722156
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.32927558
LogD (pH = 7.4)
-1.7779962
Log P
-0.029733257
Molar Refractivity
78.9104
Polarizability
28.991253
Polar Surface Area
103.79
Rotatable Bonds
5
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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