Molecule

ID:58107

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NO₃
Molecular Mass
187.23618
Exact Mass
187.12084341
Charge
0
InChI
InChI=1S/C9H17NO3/c1-7(2)10-3-4-13-8(6-10)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,11,12)
InChIKey
ROJYKBWAOQGTHB-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCOC(C1)CC(=O)O)C
Isomeric Smiles
C1COC(CN1C(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1694655
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1761537
LogD (pH = 7.4)
-2.2401822
Log P
-2.1672826
Molar Refractivity
48.6842
Polarizability
19.342733
Polar Surface Area
49.77
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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