Molecule

ID:2374

General Information
Structure
Molecular Formula
C₇H₁₆NO₃+
Molecular Mass
162.20684
Exact Mass
162.11301838
Charge
1
InChI
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1
InChIKey
PHIQHXFUZVPYII-ZCFIWIBFSA-O
Canonic Smiles
O[C@@H](C[N+](C)(C)C)CC(=O)O
Isomeric Smiles
C[N+](C)(C)C[C@H](O)CC(=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
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.20
Polar Surface Area
57.53
Polarizability
17.20
Molar Refractivity
52.65
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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