Molecule

ID:27616

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c1-7-3-4-9(12-2)8(5-7)10-6-11/h3-5H,1-2H3
InChIKey
IDOHLSFNBKNRRJ-UHFFFAOYSA-N
Canonic Smiles
O=C=Nc1cc(C)ccc1OC
Isomeric Smiles
C(=Nc1c(ccc(c1)C)OC)=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2385516
LogD (pH = 7.4)
2.2385516
Log P
2.2385516
Molar Refractivity
46.6344
Polarizability
16.9259
Polar Surface Area
38.66
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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References
Bioactivity
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