Molecule

ID:101903

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₄
Molecular Mass
211.21452
Exact Mass
211.0844579
Charge
0
InChI
InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)
InChIKey
PFDUUKDQEHURQC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1O)CC(C(=O)O)N
Isomeric Smiles
C(=O)(C(Cc1cc(c(cc1)O)OC)N)O
Calculated Properties
JChem
Acid pKa
1.7533966
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.6461834
LogD (pH = 7.4)
-1.6509163
Log P
-1.646272
Molar Refractivity
53.5604
Polarizability
21.057919
Polar Surface Area
92.78
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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