Molecule

ID:30402

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c1-7(12(15)16)13-11(14)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,7,10H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
ULDXJXWXLCPYOY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(NC(=O)C1COc2c(O1)cccc2)C
Isomeric Smiles
C1(Oc2c(OC1)cccc2)C(=O)NC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.3083036
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.5351733
LogD (pH = 7.4)
-2.784533
Log P
0.63979894
Molar Refractivity
60.1427
Polarizability
23.835125
Polar Surface Area
84.86
Rotatable Bonds
3
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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