Molecule

ID:33674

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-3-5-4(2)6(7(9)10)8-11-5/h3H2,1-2H3,(H,9,10)
InChIKey
NLPZJLKNFKANHZ-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1C)C(=O)O
Isomeric Smiles
c1(noc(c1C)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6980171
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.18399468
LogD (pH = 7.4)
-1.6895423
Log P
1.6167295
Molar Refractivity
39.0991
Polarizability
14.141391
Polar Surface Area
63.33
Rotatable Bonds
2
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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