Molecule

ID:71564

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c8-5-7(6(9)10)1-3-11-4-2-7/h1-4H2,(H,9,10)
InChIKey
RCLMLYLFDJEUJY-UHFFFAOYSA-N
Canonic Smiles
N#CC1(CCOCC1)C(=O)O
Isomeric Smiles
C1OCCC(C1)(C(=O)O)C#N
Calculated Properties
JChem
Acid pKa
2.6122942
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.7956975
LogD (pH = 7.4)
-3.5028334
Log P
0.0033158476
Molar Refractivity
36.5919
Polarizability
14.071037
Polar Surface Area
70.32
Rotatable Bonds
1
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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