Molecule

ID:40383

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₆O₂
Molecular Mass
256.22022
Exact Mass
256.07087353
Charge
0
InChI
InChI=1S/C11H8N6O2/c1-19-11(18)7-5-15-10-6(4-13)8(2-3-12)16-17(10)9(7)14/h5H,2,14H2,1H3
InChIKey
KWSLHMIYOCQMAB-UHFFFAOYSA-N
Canonic Smiles
N#CCc1nn2c(c1C#N)ncc(c2N)C(=O)OC
Isomeric Smiles
c1(c(cnc2n1nc(c2C#N)CC#N)C(=O)OC)N
Calculated Properties
JChem
Acid pKa
9.44729
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.50440806
LogD (pH = 7.4)
0.5005844
Log P
0.5044583
Molar Refractivity
75.3891
Polarizability
23.454704
Polar Surface Area
130.09
Rotatable Bonds
3
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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