Molecule

ID:128284

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂
Molecular Mass
167.20502
Exact Mass
167.09462866
Charge
0
InChI
InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3
InChIKey
WXFIGDLSSYIKKV-UHFFFAOYSA-N
Canonic Smiles
CC(C(c1cccc(c1)O)O)N
Isomeric Smiles
OC(c1cc(O)ccc1)C(N)C
Calculated Properties
JChem
Acid pKa
9.031579
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-2.383171
LogD (pH = 7.4)
-1.2987354
Log P
-0.045079757
Molar Refractivity
46.8936
Polarizability
18.594221
Polar Surface Area
66.48
Rotatable Bonds
2
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
References
Bioactivity
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