Molecule

ID:892

General Information
Structure
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Molecular Formula
C₇H₁₇N₂O₂+
Molecular Mass
161.22208
Exact Mass
161.12900279
Charge
1
InChI
InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1
InChIKey
NZUPCNDJBJXXRF-UHFFFAOYSA-O
Canonic Smiles
CC(C[N+](C)(C)C)OC(=O)N
Isomeric Smiles
O(C(C[N+](C)(C)C)C)C(=O)N
Calculated Properties
JChem
LogD (pH = 7.4)
-4.14
LogD (pH = 5.5)
-4.14
Log P
-4.14
Rotatable Bonds
4
H Donor
1
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
15.34
Polar Surface Area
52.32
Polarizability
17.75
Molar Refractivity
54.44
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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