Molecule

ID:8417

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₂
Molecular Mass
181.2316
Exact Mass
181.11027873
Charge
0
InChI
InChI=1S/C10H15NO2/c1-12-9-5-3-4-8(6-7-11)10(9)13-2/h3-5H,6-7,11H2,1-2H3
InChIKey
XKBUFTXNLBWTFP-UHFFFAOYSA-N
Canonic Smiles
NCCc1cccc(c1OC)OC
Isomeric Smiles
c1cc(c(c(c1)OC)OC)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9316278
LogD (pH = 7.4)
-1.1486669
Log P
1.072333
Molar Refractivity
52.2128
Polarizability
20.495512
Polar Surface Area
44.48
Rotatable Bonds
4
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
References
Bioactivity
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