Molecule

ID:105463

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₃
Molecular Mass
159.18302
Exact Mass
159.08954328
Charge
0
InChI
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
InChIKey
MUNWAHDYFVYIKH-RITPCOANSA-N
Canonic Smiles
O[C@@H]1C[C@H]([N+](C1)(C)C)C(=O)[O-]
Isomeric Smiles
O=C([O-])[C@H]1[N+](C)(C)C[C@H](O)C1
Calculated Properties
JChem
Acid pKa
2.0584562
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-4.2537255
LogD (pH = 7.4)
-4.2535973
Log P
-5.0241275
Molar Refractivity
61.4276
Polarizability
15.457344
Polar Surface Area
60.36
Rotatable Bonds
1
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
References
Bioactivity
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