Molecule

ID:75253

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₂
Molecular Mass
141.16774
Exact Mass
141.0789786
Charge
0
InChI
InChI=1S/C7H11NO2/c1-7(2,3)10-6(9)5-8-4/h5H2,1-3H3
InChIKey
IQSYKHVFMYGJER-UHFFFAOYSA-N
Canonic Smiles
O=C(C[N+]#[C-])OC(C)(C)C
Isomeric Smiles
O(C(C)(C)C)C(=O)C[N+]#[C-]
Calculated Properties
JChem
Acid pKa
16.103548
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.2805719
LogD (pH = 7.4)
-1.2805719
Log P
-1.2805719
Molar Refractivity
46.1709
Polarizability
14.729092
Polar Surface Area
30.66
Rotatable Bonds
3
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
References
Bioactivity
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