Molecule

ID:136265

General Information
Structure
Molecular Formula
C₉H₁₅NO₅
Molecular Mass
220.19706451
Exact Mass
220.1050871
Charge
0
InChI
InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)/i7+1,8+1,9+1
InChIKey
ISOLMABRZPQKOV-ULEDQSHZSA-N
Canonic Smiles
CCO[13C](=O)[13CH]([13C](=O)OCC)NC(=O)C
Isomeric Smiles
CCO[13C](=O)[13CH]([13C](=O)OCC)NC(=O)C
Calculated Properties
JChem
Acid pKa
10.526375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.13775572
LogD (pH = 7.4)
0.13743992
Log P
-0.3289069
Molar Refractivity
50.4627
Polarizability
20.204498
Polar Surface Area
81.7
Rotatable Bonds
7
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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