Molecule

ID:39850

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-12(2)6-9-4-8(7-13)5-10(15-3)11(9)14/h4-5,7,14H,6H2,1-3H3
InChIKey
VKEQLWUOIPAOPW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)cc(c1O)CN(C)C
Isomeric Smiles
c1(c(c(cc(c1)C=O)OC)O)CN(C)C
Calculated Properties
JChem
Acid pKa
6.13882
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.74366915
LogD (pH = 7.4)
-0.0611184
Log P
-0.085026026
Molar Refractivity
59.6288
Polarizability
22.395567
Polar Surface Area
49.77
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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