Molecule

ID:35862

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O₅
Molecular Mass
268.26584
Exact Mass
268.10592162
Charge
0
InChI
InChI=1S/C12H16N2O5/c1-18-10-4-7(8(13)5-12(16)17)2-3-9(10)19-6-11(14)15/h2-4,8H,5-6,13H2,1H3,(H2,14,15)(H,16,17)
InChIKey
IXNFIEZDVQLKFQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OCC(=O)N)C(CC(=O)O)N
Isomeric Smiles
C(C(=O)O)C(c1cc(c(OCC(=O)N)cc1)OC)N
Calculated Properties
JChem
Acid pKa
3.3422031
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-3.0355678
LogD (pH = 7.4)
-3.0348136
Log P
-3.0338187
Molar Refractivity
65.8188
Polarizability
26.067
Polar Surface Area
124.87
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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