Molecule

ID:45831

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-8(4-6(9)10)7(11)5-2-3-5/h5H,2-4H2,1H3,(H,9,10)
InChIKey
QSEXRJPSOUALOF-UHFFFAOYSA-N
Canonic Smiles
CN(C(=O)C1CC1)CC(=O)O
Isomeric Smiles
C(=O)(C1CC1)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9429066
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8895272
LogD (pH = 7.4)
-3.5160544
Log P
-0.32515666
Molar Refractivity
37.7431
Polarizability
14.72032
Polar Surface Area
57.61
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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