Molecule

ID:118433

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-2-11-7(10)6(9)8-5-3-4-5/h5H,2-4H2,1H3,(H,8,9)
InChIKey
NRXANNCPNMYMJF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)C(=O)NC1CC1
Isomeric Smiles
C(=O)(C(=O)OCC)NC1CC1
Calculated Properties
JChem
Acid pKa
12.124099
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.35458168
LogD (pH = 7.4)
0.3545745
Log P
0.35458177
Molar Refractivity
37.8864
Polarizability
14.95568
Polar Surface Area
55.4
Rotatable Bonds
4
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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