Molecule

ID:18318

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁NO
Molecular Mass
161.20044
Exact Mass
161.08406398
Charge
0
InChI
InChI=1S/C10H11NO/c1-7(12)8-2-3-10-9(6-8)4-5-11-10/h2-3,6,11H,4-5H2,1H3
InChIKey
GYMZRGMAWRJZPV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2c(c1)CCN2
Isomeric Smiles
c1(cc2c(NCC2)cc1)C(=O)C
Calculated Properties
JChem
Acid pKa
16.590086
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0397187
LogD (pH = 7.4)
1.0435114
Log P
1.0435599
Molar Refractivity
49.9642
Polarizability
18.075972
Polar Surface Area
29.1
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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