Molecule

ID:39128

General Information
Structure
Molecular Formula
C₁₀H₁₅NO₄
Molecular Mass
213.2304
Exact Mass
213.10010797
Charge
0
InChI
InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4-5,7H,6H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKey
BMIGSRMSSCUMAZ-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@@H]1C=CCN1C(=O)OC(C)(C)C
Isomeric Smiles
C1=C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.862087
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.50631243
LogD (pH = 7.4)
-2.0968206
Log P
1.135945
Molar Refractivity
53.868
Polarizability
20.681448
Polar Surface Area
66.84
Rotatable Bonds
3
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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