Molecule

ID:12220

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₄
Molecular Mass
203.23558
Exact Mass
203.11575803
Charge
0
InChI
InChI=1S/C9H17NO4/c1-9(2,3)14-8(13)10(4)6-5-7(11)12/h5-6H2,1-4H3,(H,11,12)
InChIKey
BBIFRGBXCKOUBW-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)OC(C)(C)C)CCC(=O)O
Isomeric Smiles
C(=O)(CCN(C)C(=O)OC(C)(C)C)O
Calculated Properties
JChem
Acid pKa
4.525986
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21131653
LogD (pH = 7.4)
-1.9825398
Log P
0.8053106
Molar Refractivity
50.4725
Polarizability
19.816086
Polar Surface Area
66.84
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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