Molecule

ID:35401

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃
Molecular Mass
185.2203
Exact Mass
185.10519335
Charge
0
InChI
InChI=1S/C9H15NO3/c1-7(11)10-4-2-8(3-5-10)6-9(12)13/h8H,2-6H2,1H3,(H,12,13)
InChIKey
SPNAWRHVQZEFHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC1CCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCC(CC(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.5599747
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3073341
LogD (pH = 7.4)
-3.0810933
Log P
-0.32122406
Molar Refractivity
47.2163
Polarizability
18.36294
Polar Surface Area
57.61
Rotatable Bonds
2
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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