Molecule

ID:110216

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅NO₃
Molecular Mass
197.231
Exact Mass
197.10519335
Charge
0
InChI
InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3
InChIKey
JWJCTZKFYGDABJ-UHFFFAOYSA-N
Canonic Smiles
CNCC(c1ccc(c(c1)OC)O)O
Isomeric Smiles
CNCC(O)c1ccc(O)c(OC)c1
Calculated Properties
JChem
Acid pKa
10.051413
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-2.7117598
LogD (pH = 7.4)
-1.5211581
Log P
-6.810773E-4
Molar Refractivity
53.7126
Polarizability
21.12043
Polar Surface Area
61.72
Rotatable Bonds
4
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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