Molecule

ID:35847

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c1-13-10(12)7-8-11-9-5-3-2-4-6-9/h2-6,11H,7-8H2,1H3
InChIKey
TWAMXXLZDQNMCF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CCNc1ccccc1
Isomeric Smiles
C(=O)(CCNc1ccccc1)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2401453
LogD (pH = 7.4)
1.306006
Log P
1.3069141
Molar Refractivity
51.8049
Polarizability
19.598566
Polar Surface Area
38.33
Rotatable Bonds
5
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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