Molecule

ID:77485

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO
Molecular Mass
159.18456
Exact Mass
159.06841391
Charge
0
InChI
InChI=1S/C10H9NO/c1-12-9-4-5-10-8(7-9)3-2-6-11-10/h2-7H,1H3
InChIKey
HFDLDPJYCIEXJP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)cccn2
Isomeric Smiles
n1cccc2cc(ccc12)OC
Calculated Properties
JChem
LogD (pH = 7.4)
1.97
LogD (pH = 5.5)
1.92
Log P
1.97
Rotatable Bonds
1
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
4.65
Polar Surface Area
22.12
Polarizability
16.99
Molar Refractivity
46.44
LOG S
-2.02
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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