Molecule

ID:23755

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c1-14-11(15-2)10-6-9(4-3-5-13)7-12-8-10/h6-8,11,13H,5H2,1-2H3
InChIKey
YQNCFUDIOYSJRJ-UHFFFAOYSA-N
Canonic Smiles
OCC#Cc1cncc(c1)C(OC)OC
Isomeric Smiles
c1(cncc(c1)C#CCO)C(OC)OC
Calculated Properties
JChem
Acid pKa
14.078928
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6126883
LogD (pH = 7.4)
0.61669546
Log P
0.6167469
Molar Refractivity
53.6971
Polarizability
21.38415
Polar Surface Area
51.58
Rotatable Bonds
5
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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