Molecule

ID:69940

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKey
NWBJYWHLCVSVIJ-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNc1ncnc2c1[nH]cn2
Isomeric Smiles
[nH]1cnc2ncnc(c12)NCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.49
LogD (pH = 5.5)
1.34
Log P
1.50
Rotatable Bonds
3
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
5.12
Polar Surface Area
66.49
Polarizability
23.64
Molar Refractivity
66.71
LOG S
-3.60
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
No Data Available
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Molecule Details
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References
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Bioactivity
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