Molecule

ID:125397

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,6,11H,4-5,10H2,1H3
InChIKey
DIVQKHQLANKJQO-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccc(c(c1)OC)O
Isomeric Smiles
COc1cc(ccc1O)CCN
Calculated Properties
JChem
LogD (pH = 7.4)
-0.99
LogD (pH = 5.5)
-2.04
Log P
0.68
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
9.30
Polar Surface Area
55.48
Polarizability
18.21
Molar Refractivity
47.73
LOG S
-0.70
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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