Molecule

ID:102101

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
223.22522
Exact Mass
223.0844579
Charge
0
InChI
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1
InChIKey
CAHKINHBCWCHCF-JTQLQIEISA-N
Canonic Smiles
OC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)C
Isomeric Smiles
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6702335
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2347076
LogD (pH = 7.4)
-2.727705
Log P
0.59289634
Molar Refractivity
56.541
Polarizability
21.92055
Polar Surface Area
86.63
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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