Molecule

ID:34620

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₄
Molecular Mass
173.16654
Exact Mass
173.06880784
Charge
0
InChI
InChI=1S/C7H11NO4/c9-2-1-8-4-5(7(11)12)3-6(8)10/h5,9H,1-4H2,(H,11,12)
InChIKey
LYORUPRFHVMNOI-UHFFFAOYSA-N
Canonic Smiles
OCCN1CC(CC1=O)C(=O)O
Isomeric Smiles
C1C(=O)N(CC1C(=O)O)CCO
Calculated Properties
JChem
Acid pKa
4.097183
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.083815
LogD (pH = 7.4)
-4.768091
Log P
-1.6673833
Molar Refractivity
39.5328
Polarizability
15.419314
Polar Surface Area
77.84
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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