Molecule

ID:85472

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈N₂O₂
Molecular Mass
200.19342
Exact Mass
200.05857751
Charge
0
InChI
InChI=1S/C11H8N2O2/c1-15-10-3-2-9(11(14)5-10)4-8(6-12)7-13/h2-5,14H,1H3
InChIKey
ISIULWODSZOGST-UHFFFAOYSA-N
Canonic Smiles
N#CC(=Cc1ccc(cc1O)OC)C#N
Isomeric Smiles
N#CC(=Cc1ccc(cc1O)OC)C#N
Calculated Properties
JChem
Acid pKa
6.654863
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6821395
LogD (pH = 7.4)
0.91013044
Log P
1.7113239
Molar Refractivity
55.5369
Polarizability
20.34249
Polar Surface Area
77.04
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
No Data Available
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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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