Molecule

ID:28970

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-4-11-9-7-8(12-2)5-6-10(9)13-3/h5-7,11H,4H2,1-3H3
InChIKey
MOQAKHHXCJFFGM-UHFFFAOYSA-N
Canonic Smiles
CCNc1cc(OC)ccc1OC
Isomeric Smiles
c1(cc(ccc1OC)OC)NCC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.416204
LogD (pH = 7.4)
1.4865147
Log P
1.4874893
Molar Refractivity
53.9268
Polarizability
20.184492
Polar Surface Area
30.49
Rotatable Bonds
4
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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