Molecule

ID:40464

General Information
Structure
Molecular Formula
C₁₃H₁₃N₅O
Molecular Mass
255.27522
Exact Mass
255.11201006
Charge
0
InChI
InChI=1S/C13H13N5O/c1-9(19-10-5-3-2-4-6-10)11-7-8-15-13-16-12(14)17-18(11)13/h2-9H,1H3,(H2,14,17)
InChIKey
DSCTYAIKYWSTFP-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)nccc2C(Oc1ccccc1)C
Isomeric Smiles
n12c(nc(n2)N)nccc1C(Oc1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.8344965
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.965767
LogD (pH = 7.4)
1.9657904
Log P
1.9657906
Molar Refractivity
83.6234
Polarizability
26.608438
Polar Surface Area
78.33
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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