Molecule

ID:117931

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₅O
Molecular Mass
245.2804
Exact Mass
245.12766013
Charge
0
InChI
InChI=1S/C12H15N5O/c1-6-7(2)14-12(15-11(6)18)17-10(13)5-9(16-17)8-3-4-8/h5,8H,3-4,13H2,1-2H3,(H,14,15,18)
InChIKey
TWEXCUAYJCHVTA-UHFFFAOYSA-N
Canonic Smiles
Cc1nc([nH]c(=O)c1C)n1nc(cc1N)C1CC1
Isomeric Smiles
n1(c2[nH]c(=O)c(c(n2)C)C)nc(cc1N)C1CC1
Calculated Properties
JChem
Acid pKa
10.786998
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.6076065
LogD (pH = 7.4)
0.61137766
Log P
0.61158574
Molar Refractivity
79.3117
Polarizability
25.02767
Polar Surface Area
85.3
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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