Molecule

ID:39182

General Information
Structure
Molecular Formula
C₉H₁₇NO₅
Molecular Mass
219.23498
Exact Mass
219.11067265
Charge
0
InChI
InChI=1S/C9H17NO5/c1-8(2,3)15-7(14)10-9(4,5-11)6(12)13/h11H,5H2,1-4H3,(H,10,14)(H,12,13)/t9-/m0/s1
InChIKey
FWRXDSRYWWYTPD-VIFPVBQESA-N
Canonic Smiles
OC[C@@](C(=O)O)(NC(=O)OC(C)(C)C)C
Isomeric Smiles
[C@@](CO)(C)(C(=O)O)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.8176997
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.3858602
LogD (pH = 7.4)
-2.954923
Log P
0.299242
Molar Refractivity
51.6273
Polarizability
20.503893
Polar Surface Area
95.86
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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