Molecule

ID:36729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O
Molecular Mass
188.22578
Exact Mass
188.09496301
Charge
0
InChI
InChI=1S/C11H12N2O/c1-8-10(7-12)13-11(14-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
InChIKey
LEKZZMAVLLJSNA-UHFFFAOYSA-N
Canonic Smiles
NCc1nc(oc1C)c1ccccc1
Isomeric Smiles
c1cccc(c1)c1oc(c(n1)CN)C
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.1367248
LogD (pH = 7.4)
0.5481316
Log P
1.3467091
Molar Refractivity
64.9699
Polarizability
21.723072
Polar Surface Area
52.05
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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