Molecule

ID:37958

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁NO₃
Molecular Mass
157.16714
Exact Mass
157.07389322
Charge
0
InChI
InChI=1S/C7H11NO3/c1-3-5-4-6(11-8-5)7(9)10-2/h6H,3-4H2,1-2H3
InChIKey
CNRKSOZYKDEOTG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1ON=C(C1)CC
Isomeric Smiles
C1(ON=C(C1)CC)C(=O)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.9613164
LogD (pH = 7.4)
0.9683413
Log P
0.9684316
Molar Refractivity
37.865
Polarizability
15.152107
Polar Surface Area
47.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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