Molecule

ID:35956

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₂
Molecular Mass
200.19342
Exact Mass
200.05857751
Charge
0
InChI
InChI=1S/C11H8N2O2/c1-15-11(14)10-5-8-3-2-7(6-12)4-9(8)13-10/h2-5,13H,1H3
InChIKey
VDOVWALYWVUEQR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2c([nH]1)cc(cc2)C#N
Isomeric Smiles
c1c(cc2[nH]c(cc2c1)C(=O)OC)C#N
Calculated Properties
JChem
Acid pKa
10.499524
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8515782
LogD (pH = 7.4)
1.8512791
Log P
1.851582
Molar Refractivity
54.7689
Polarizability
21.791882
Polar Surface Area
65.88
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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