Molecule
ID:62500
General Information
Molecular Formula
C₁₃H₁₅NO₅
Molecular Mass
265.2619
Exact Mass
265.09502259
Charge
0
InChI
InChI=1S/C13H15NO5/c1-12-3-4-13(19-12)7(8(12)10(16)17)9(15)14-5-2-6-18-11(13)14/h3-4,7-8,11H,2,5-6H2,1H3,(H,16,17)
InChIKey
JYQCSJSOEZQAJI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1C2C(=O)N3C(C42OC1(C)C=C4)OCCC3
Isomeric Smiles
C123C(C(=O)N4C1OCCC4)C(C(O2)(C=C3)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9915893
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.9141154
LogD (pH = 7.4)
-3.5604312
Log P
-0.39655697
Molar Refractivity
63.2672
Polarizability
24.780071
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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