Molecule
ID:57601
General Information
Molecular Formula
C₇H₉NO₄
Molecular Mass
171.15066
Exact Mass
171.05315777
Charge
0
InChI
InChI=1S/C7H9NO4/c1-2-5-4(3-9)6(7(10)11)8-12-5/h9H,2-3H2,1H3,(H,10,11)
InChIKey
XNPFVSMOZDWJLV-UHFFFAOYSA-N
Canonic Smiles
OCc1c(CC)onc1C(=O)O
Isomeric Smiles
o1c(c(c(n1)C(=O)O)CO)CC
Calculated Properties
JChem
Acid pKa
3.8694766
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2991705
LogD (pH = 7.4)
-2.8931353
Log P
0.3359584
Molar Refractivity
40.8738
Polarizability
14.910453
Polar Surface Area
83.56
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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