Molecule

ID:65987

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₂
Molecular Mass
215.20806
Exact Mass
215.06947654
Charge
0
InChI
InChI=1S/C11H9N3O2/c1-14-6-8(4-12)9-3-7(11(15)16-2)5-13-10(9)14/h3,5-6H,1-2H3
InChIKey
SRKVUBMQUDUCNR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cnc2c(c1)c(C#N)cn2C
Isomeric Smiles
c12n(cc(c1cc(C(=O)OC)cn2)C#N)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3050426
LogD (pH = 7.4)
1.3050466
Log P
1.3050467
Molar Refractivity
57.5838
Polarizability
22.011324
Polar Surface Area
67.91
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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