Molecule

ID:65713

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₅
Molecular Mass
268.26584
Exact Mass
268.10592162
Charge
0
InChI
InChI=1S/C12H16N2O5/c1-12(2,3)19-11(17)14-8-7(10(15)16)5-6-13-9(8)18-4/h5-6H,1-4H3,(H,14,17)(H,15,16)
InChIKey
IYOAARLPVFRFHQ-UHFFFAOYSA-N
Canonic Smiles
COc1nccc(c1NC(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
c1cnc(c(c1C(=O)O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.472973
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.2572768
LogD (pH = 7.4)
-1.622556
Log P
1.7609037
Molar Refractivity
68.2262
Polarizability
25.508675
Polar Surface Area
97.75
Rotatable Bonds
5
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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