Molecule

ID:13502

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₂
Molecular Mass
155.19432
Exact Mass
155.09462866
Charge
0
InChI
InChI=1S/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2
InChIKey
UCMRAPBPWXKDNL-UHFFFAOYSA-N
Canonic Smiles
OCCCNCc1ccco1
Isomeric Smiles
c1cc(oc1)CNCCCO
Calculated Properties
JChem
Acid pKa
15.933821
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.6078675
LogD (pH = 7.4)
-0.8768287
Log P
-0.038300984
Molar Refractivity
42.8546
Polarizability
16.704702
Polar Surface Area
45.4
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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