Molecule

ID:39168

General Information
Structure
Molecular Formula
C₁₅H₂₁NO₅
Molecular Mass
295.33094
Exact Mass
295.14197278
Charge
0
InChI
InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey
DMBKPDOAQVGTST-GFCCVEGCSA-N
Canonic Smiles
OC(=O)[C@H](NC(=O)OC(C)(C)C)COCc1ccccc1
Isomeric Smiles
[C@@H](COCc1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.9243522
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.65184385
LogD (pH = 7.4)
-0.9667642
Log P
2.2340758
Molar Refractivity
76.2778
Polarizability
30.053162
Polar Surface Area
84.86
Rotatable Bonds
8
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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