Molecule

ID:135264

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃NO₄
Molecular Mass
224.2186289
Exact Mass
224.08149279
Charge
0
InChI
InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1/i12+1
InChIKey
VGALFAWDSNRXJK-ZNXOOWLZSA-N
Canonic Smiles
[15NH2][C@H](C(=O)O)CC(=O)OCc1ccccc1
Isomeric Smiles
c1ccc(cc1)COC(=O)C[C@@H](C(=O)O)[15NH2]
Calculated Properties
JChem
Acid pKa
1.9748724
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6114095
LogD (pH = 7.4)
-1.6360878
Log P
-1.6114191
Molar Refractivity
55.9144
Polarizability
22.374277
Polar Surface Area
89.62
Rotatable Bonds
6
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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