Molecule

ID:31034

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c11-4-3-8-1-2-9-10(7-8)13-6-5-12-9/h1-2,7H,3-6,11H2
InChIKey
MJSYUXKKXKFWNX-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc2c(c1)OCCO2
Isomeric Smiles
c12c(OCCO1)ccc(c2)CCN
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1091888
LogD (pH = 7.4)
-1.4058999
Log P
0.900808
Molar Refractivity
50.2438
Polarizability
19.764166
Polar Surface Area
44.48
Rotatable Bonds
2
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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