Molecule

ID:37708

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₃
Molecular Mass
171.19372
Exact Mass
171.08954328
Charge
0
InChI
InChI=1S/C8H13NO3/c1-6(10)9-4-2-3-7(5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)
InChIKey
ODPIDTOGVIDBLN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
4.409566
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.4766876
LogD (pH = 7.4)
-3.2345326
Log P
-0.3539181
Molar Refractivity
42.4872
Polarizability
16.539392
Polar Surface Area
57.61
Rotatable Bonds
1
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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