Molecule

ID:30962

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-8-6(9(12)13)4-5-2-1-3-7(5)10-8/h4H,1-3H2,(H,10,11)(H,12,13)
InChIKey
GOBCNYSBQFAPOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc2CCCc2[nH]c1=O
Isomeric Smiles
c1(c(=O)[nH]c2c(c1)CCC2)C(=O)O
Calculated Properties
JChem
Acid pKa
4.0050025
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.3963444
LogD (pH = 7.4)
-3.047877
Log P
0.108335465
Molar Refractivity
46.9425
Polarizability
17.1543
Polar Surface Area
66.4
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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