Molecule

ID:86932

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₂
Molecular Mass
179.21572
Exact Mass
179.09462866
Charge
0
InChI
InChI=1S/C10H13NO2/c12-10-3-1-2-9(8-10)11-4-6-13-7-5-11/h1-3,8,12H,4-7H2
InChIKey
BMGSGGYIUOQZBZ-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)N1CCOCC1
Isomeric Smiles
N1(c2cc(ccc2)O)CCOCC1
Calculated Properties
JChem
Acid pKa
9.766206
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5591968
LogD (pH = 7.4)
1.5573694
Log P
1.5592239
Molar Refractivity
51.542
Polarizability
19.40151
Polar Surface Area
32.7
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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