Molecule

ID:40919

General Information
Structure
Molecular Formula
C₁₁H₁₀N₂O₂
Molecular Mass
202.2093
Exact Mass
202.07422757
Charge
0
InChI
InChI=1S/C11H10N2O2/c1-2-15-11(14)10(7-12)6-9-4-3-5-13-8-9/h3-6,8H,2H2,1H3/b10-6+
InChIKey
BMMBXBIFKMYOLF-UXBLZVDNSA-N
Canonic Smiles
CCOC(=O)/C(=C/c1cccnc1)/C#N
Isomeric Smiles
c1cncc(c1)/C=C(/C(=O)OCC)\C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4071814
LogD (pH = 7.4)
1.4654977
Log P
1.4663078
Molar Refractivity
55.4743
Polarizability
20.923782
Polar Surface Area
62.98
Rotatable Bonds
4
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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