Molecule

ID:123706

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₂
Molecular Mass
216.23588
Exact Mass
216.08987763
Charge
0
InChI
InChI=1S/C12H12N2O2/c1-6-15-11-3-2-9(8-12(11)16-7-1)10-4-5-13-14-10/h2-5,8H,1,6-7H2,(H,13,14)
InChIKey
NDWLRMUFBIDCLM-UHFFFAOYSA-N
Canonic Smiles
C1COc2c(OC1)ccc(c2)c1n[nH]cc1
Isomeric Smiles
n1c(c2cc3c(OCCCO3)cc2)cc[nH]1
Calculated Properties
JChem
Acid pKa
14.835296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8834181
LogD (pH = 7.4)
1.8835955
Log P
1.8835977
Molar Refractivity
60.3324
Polarizability
24.232054
Polar Surface Area
47.14
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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