Molecule

ID:116614

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O₂
Molecular Mass
257.24804
Exact Mass
257.09127462
Charge
0
InChI
InChI=1S/C12H11N5O2/c1-2-19-9-5-3-8(4-6-9)17-11-10(15-16-17)12(18)14-7-13-11/h3-7H,2H2,1H3,(H,13,14,18)
InChIKey
WHEILEVVBPWXPE-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)n1nnc2c1nc[nH]c2=O
Isomeric Smiles
c12c(nnn1c1ccc(cc1)OCC)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
8.540526
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1036122
LogD (pH = 7.4)
1.0771924
Log P
1.1039625
Molar Refractivity
69.7112
Polarizability
25.591246
Polar Surface Area
81.4
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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