Molecule

ID:41329

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c1-17-12(16)10-5-3-2-4-9(10)11(15)13-6-8(14)7-18-13/h2-5,8,14H,6-7H2,1H3
InChIKey
RWKNVCIZFHCRKR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccccc1C(=O)N1OCC(C1)O
Isomeric Smiles
N1(C(=O)c2c(C(=O)OC)cccc2)OCC(C1)O
Calculated Properties
JChem
Acid pKa
13.925845
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.62395823
LogD (pH = 7.4)
0.6239581
Log P
0.62395823
Molar Refractivity
62.2988
Polarizability
23.802536
Polar Surface Area
76.07
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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