Molecule

ID:38797

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇NO₅
Molecular Mass
267.27778
Exact Mass
267.11067265
Charge
0
InChI
InChI=1S/C13H17NO5/c1-13(2,3)19-12(17)14-9-6-5-8(11(15)16)7-10(9)18-4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKey
KVXONAJLCIBQKV-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1NC(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
c1(cc(ccc1NC(=O)OC(C)(C)C)C(=O)O)OC
Calculated Properties
JChem
Acid pKa
3.9097033
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7877746
LogD (pH = 7.4)
-0.8244366
Log P
2.3841186
Molar Refractivity
70.0696
Polarizability
26.343224
Polar Surface Area
84.86
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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