Molecule
ID:17404
General Information
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c14-9-8-7(10(15)16)6-2-3-12(8,18-6)11-13(9)4-1-5-17-11/h2-3,6-8,11H,1,4-5H2,(H,15,16)
InChIKey
IUOYQEHMOHDDDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C=CC3(C1C(=O)N1C3OCCC1)O2
Isomeric Smiles
C123C(C(C(O2)C=C3)C(=O)O)C(=O)N2C1OCCC2
Calculated Properties
JChem
Acid pKa
3.9130788
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.2702253
LogD (pH = 7.4)
-3.8839188
Log P
-0.6771336
Molar Refractivity
58.629
Polarizability
22.963358
Polar Surface Area
76.07
Rotatable Bonds
1
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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