Molecule

ID:44696

General Information
Structure
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-11-7(10)6-4-5(9)2-3-8-6/h5-6,8-9H,2-4H2,1H3
InChIKey
XYDFSCGFCFYWNY-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1CC(O)CCN1
Isomeric Smiles
C(=O)(C1NCCC(C1)O)OC
Calculated Properties
JChem
LogD (pH = 7.4)
-1.05
LogD (pH = 5.5)
-1.62
Log P
-1.04
Rotatable Bonds
2
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
5.94
Polar Surface Area
58.56
Polarizability
16.48
Molar Refractivity
39.02
LOG S
-0.01
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
References
Bioactivity
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