Molecule

ID:122036

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c13-6-10-15-11-9(12(18)16-10)7-14-17(11)8-4-2-1-3-5-8/h1-5,7H,6,13H2,(H,15,16,18)
InChIKey
ZDDAXFBAQWOPCZ-UHFFFAOYSA-N
Canonic Smiles
NCc1[nH]c(=O)c2c(n1)n(nc2)c1ccccc1
Isomeric Smiles
c12c(c(=O)[nH]c(n2)CN)cnn1c1ccccc1
Calculated Properties
JChem
Acid pKa
9.1154375
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.1914756
LogD (pH = 7.4)
-0.55275947
Log P
-0.28433996
Molar Refractivity
68.3646
Polarizability
25.435942
Polar Surface Area
85.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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