Molecule

ID:74641

General Information
Structure
Molecular Formula
C₁₂H₁₀N₄O₂
Molecular Mass
242.2334
Exact Mass
242.08037558
Charge
0
InChI
InChI=1S/C12H10N4O2/c1-18-11-4-2-3-8(12(11)17)7-16-10(6-14)9(15)5-13/h2-4,7,17H,15H2,1H3
InChIKey
HYPOJQUWLSUZGN-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1O)/C=N/C(=C(/C#N)\N)/C#N
Isomeric Smiles
N(=C\c1cccc(c1O)OC)/C(=C(/C#N)\N)/C#N
Calculated Properties
JChem
Acid pKa
8.08431
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.18181296
LogD (pH = 7.4)
0.10193818
Log P
0.18294756
Molar Refractivity
67.9365
Polarizability
23.99598
Polar Surface Area
115.42
Rotatable Bonds
3
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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