Molecule

ID:44071

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c1-8-2-4-9(5-3-8)6-17-11-10(15-16-17)12(18)14-7-13-11/h2-5,7H,6H2,1H3,(H,13,14,18)
InChIKey
YMNABSZIXFJSPQ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Cn1nnc2c1ncnc2O
Isomeric Smiles
n1(nnc2c1ncnc2O)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.963824
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.3976934
LogD (pH = 7.4)
2.39758
Log P
2.3976967
Molar Refractivity
77.8392
Polarizability
25.067677
Polar Surface Area
76.72
Rotatable Bonds
2
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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