Molecule

ID:110855

General Information
Structure
Molecular Formula
C₁₂H₉NO
Molecular Mass
183.20596
Exact Mass
183.06841391
Charge
0
InChI
InChI=1S/C12H9NO/c1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h1-8,13H
InChIKey
TZMSYXZUNZXBOL-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)Oc1c(N2)cccc1
Isomeric Smiles
N1c2ccccc2Oc2ccccc12
Calculated Properties
JChem
LogD (pH = 7.4)
2.94
LogD (pH = 5.5)
2.94
Log P
2.94
Rotatable Bonds
0
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
-0.66
Polar Surface Area
21.26
Polarizability
19.63
Molar Refractivity
54.73
LOG S
-3.34
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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