Molecule

ID:92999

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁NO₃
Molecular Mass
169.17784
Exact Mass
169.07389322
Charge
0
InChI
InChI=1S/C8H11NO3/c1-11-7-3-4-9-6(5-10)8(7)12-2/h3-4,10H,5H2,1-2H3
InChIKey
BKTHTLOKUUJKDF-UHFFFAOYSA-N
Canonic Smiles
COc1c(OC)ccnc1CO
Isomeric Smiles
n1c(c(c(cc1)OC)OC)CO
Calculated Properties
JChem
Acid pKa
13.819522
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7637073
LogD (pH = 7.4)
-0.2591314
Log P
-0.24564701
Molar Refractivity
43.1212
Polarizability
16.957521
Polar Surface Area
51.58
Rotatable Bonds
3
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
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References
Bioactivity
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