Molecule

ID:11153

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c14-11(2-1-3-12(15)16)13-8-4-5-9-10(6-8)18-7-17-9/h4-6H,1-3,7H2,(H,13,14)(H,15,16)
InChIKey
YGFNTNYDYCLKCD-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc2c(c1)OCO2)CCCC(=O)O
Isomeric Smiles
c1cc2c(cc1NC(=O)CCCC(=O)O)OCO2
Calculated Properties
JChem
Acid pKa
3.6659918
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.7280364
LogD (pH = 7.4)
-2.2152352
Log P
1.103621
Molar Refractivity
62.1822
Polarizability
23.82051
Polar Surface Area
84.86
Rotatable Bonds
5
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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