Molecule

ID:39014

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)9-10-5-7-11(20-4)8-6-10/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey
SLWWWZWJISHVOU-GFCCVEGCSA-N
Canonic Smiles
COc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
3.8333628
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.74206156
LogD (pH = 7.4)
-0.83470166
Log P
2.4120412
Molar Refractivity
76.4525
Polarizability
30.040321
Polar Surface Area
84.86
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
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Molecule Details
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References
Bioactivity
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