Molecule

ID:65502

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₃
Molecular Mass
179.17266
Exact Mass
179.05824315
Charge
0
InChI
InChI=1S/C9H9NO3/c11-9(12)7-4-6-2-1-3-13-8(6)10-5-7/h4-5H,1-3H2,(H,11,12)
InChIKey
AECRHVMMLYHHTH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1)CCCO2
Isomeric Smiles
c1(cnc2c(c1)CCCO2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7802792
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.39893183
LogD (pH = 7.4)
-1.9423887
Log P
1.3343997
Molar Refractivity
45.8446
Polarizability
17.218409
Polar Surface Area
59.42
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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