Molecule

ID:126431

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅NO₃
Molecular Mass
161.1989
Exact Mass
161.10519335
Charge
0
InChI
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
InChIKey
PHIQHXFUZVPYII-UHFFFAOYSA-N
Canonic Smiles
OC(C[N+](C)(C)C)CC(=O)[O-]
Isomeric Smiles
C[N+](C)(C)CC(CC(=O)[O-])O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.12
LogD (pH = 5.5)
-4.13
Log P
-4.89
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.20
Polar Surface Area
60.36
Polarizability
16.76
Molar Refractivity
63.49
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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