Molecule

ID:5805

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅O
Molecular Mass
241.24864
Exact Mass
241.09636
Charge
0
InChI
InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)
InChIKey
GGEWEQJWGGJUHO-UHFFFAOYSA-N
Canonic Smiles
COc1ccnc2c1c(c[nH]2)c1ccnc(n1)N
Isomeric Smiles
c1cnc2[nH]cc(c3ccnc(N)n3)c2c1OC
Calculated Properties
JChem
Acid pKa
12.656989
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8015512
LogD (pH = 7.4)
1.0197319
Log P
1.0235516
Molar Refractivity
67.4783
Polarizability
26.804237
Polar Surface Area
89.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.69
LOG S
-2.47
Solubility (Water)
8.23e-01 g/l
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
References
Bioactivity
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