Molecule

ID:43203

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₃
Molecular Mass
209.2417
Exact Mass
209.10519335
Charge
0
InChI
InChI=1S/C11H15NO3/c1-7(13)8-4-5-10(14)9(11(8)15)6-12(2)3/h4-5,14-15H,6H2,1-3H3
InChIKey
IUUBPSBZCWWBRA-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1c(O)ccc(c1O)C(=O)C)C
Isomeric Smiles
c1(c(c(ccc1O)C(=O)C)O)CN(C)C
Calculated Properties
JChem
Acid pKa
6.726036
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.89439154
LogD (pH = 7.4)
0.22269712
Log P
0.22843434
Molar Refractivity
58.9653
Polarizability
22.324688
Polar Surface Area
60.77
Rotatable Bonds
3
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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