Molecule

ID:113038

General Information
Structure
MolImage
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/t5-,6+/m1/s1
InChIKey
XYDFSCGFCFYWNY-RITPCOANSA-N
Canonic Smiles
COC(=O)[C@@H]1C[C@H](O)CCN1
Isomeric Smiles
C(=O)([C@H]1NCC[C@H](C1)O)OC
Calculated Properties
JChem
Acid pKa
15.148793
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.6158826
LogD (pH = 7.4)
-1.0539205
Log P
-1.0389853
Molar Refractivity
39.0167
Polarizability
15.858429
Polar Surface Area
58.56
Rotatable Bonds
2
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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