Molecule

ID:83152

General Information
Structure
Molecular Formula
C₁₃H₁₃N₅
Molecular Mass
239.27582
Exact Mass
239.11709544
Charge
0
InChI
InChI=1S/C13H13N5/c1-9-15-16-13-7-6-12(17-18(9)13)10-4-3-5-11(8-10)14-2/h3-8,14H,1-2H3
InChIKey
TZRQKMIWDSAQMS-UHFFFAOYSA-N
Canonic Smiles
CNc1cccc(c1)c1ccc2n(n1)c(C)nn2
Isomeric Smiles
n12nc(c3cccc(c3)NC)ccc1nnc2C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3001248
LogD (pH = 7.4)
1.3211646
Log P
1.3214395
Molar Refractivity
83.3885
Polarizability
27.216232
Polar Surface Area
55.11
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
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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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