Molecule

ID:77472

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-11-5-4-9-6-8(7-12)2-3-10(9)11/h2-3,6-7H,4-5H2,1H3
InChIKey
OZQGVTARHLDSTI-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc2c(c1)CCN2C
Isomeric Smiles
N1(CCc2c1ccc(c2)C=O)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8329324
LogD (pH = 7.4)
1.8336711
Log P
1.8336805
Molar Refractivity
50.3802
Polarizability
18.076128
Polar Surface Area
20.31
Rotatable Bonds
1
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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