Molecule

ID:45826

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-4(7(10)11)8-6(9)5-2-3-5/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)
InChIKey
UGLFYEZZYIHEJU-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)C1CC1
Isomeric Smiles
C(=O)(C1CC1)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9007552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5850391
LogD (pH = 7.4)
-3.193271
Log P
0.01993151
Molar Refractivity
37.3403
Polarizability
14.72032
Polar Surface Area
66.4
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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