Molecule

ID:57305

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅NO₃
Molecular Mass
173.2096
Exact Mass
173.10519335
Charge
0
InChI
InChI=1S/C8H15NO3/c1-12-5-4-9-3-2-7(6-9)8(10)11/h7H,2-6H2,1H3,(H,10,11)
InChIKey
RLLNXVHUZMRQJM-UHFFFAOYSA-N
Canonic Smiles
COCCN1CCC(C1)C(=O)O
Isomeric Smiles
C1(C(=O)O)CN(CC1)CCOC
Calculated Properties
JChem
Acid pKa
3.6001768
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8066022
LogD (pH = 7.4)
-2.8045
Log P
-2.803155
Molar Refractivity
44.6585
Polarizability
17.513292
Polar Surface Area
49.77
Rotatable Bonds
4
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
No Data Available
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Molecule Details
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References
Bioactivity
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