Molecule

ID:38115

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃NO
Molecular Mass
115.17352
Exact Mass
115.09971404
Charge
0
InChI
InChI=1S/C6H13NO/c7-4-6(5-8)2-1-3-6/h8H,1-5,7H2
InChIKey
ZDGSQIAVDXICTE-UHFFFAOYSA-N
Canonic Smiles
NCC1(CO)CCC1
Isomeric Smiles
C1CCC1(CO)CN
Calculated Properties
JChem
Acid pKa
15.072174
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.2951734
LogD (pH = 7.4)
-2.3910558
Log P
-0.30308324
Molar Refractivity
32.6346
Polarizability
13.196873
Polar Surface Area
46.25
Rotatable Bonds
2
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
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References
Bioactivity
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