Molecule

ID:69007

General Information
Structure
Molecular Formula
C₆H₁₃NO
Molecular Mass
115.17352
Exact Mass
115.09971404
Charge
0
InChI
InChI=1S/C6H13NO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4,7H2/t5-,6-/m1/s1
InChIKey
PQMCFTMVQORYJC-PHDIDXHHSA-N
Canonic Smiles
N[C@@H]1CCCC[C@H]1O
Isomeric Smiles
[C@@H]1([C@@H](CCCC1)N)O
Calculated Properties
JChem
Acid pKa
14.611771
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.9152315
LogD (pH = 7.4)
-2.2774904
Log P
0.09890806
Molar Refractivity
32.2945
Polarizability
13.196873
Polar Surface Area
46.25
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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