Molecule

ID:35158

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₅
Molecular Mass
251.23532
Exact Mass
251.07937252
Charge
0
InChI
InChI=1S/C12H13NO5/c1-17-10-6-8(3-5-12(15)16)2-4-9(10)18-7-11(13)14/h2-6H,7H2,1H3,(H2,13,14)(H,15,16)/b5-3+
InChIKey
ZDPCLIUSUWFDLB-HWKANZROSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)O)ccc1OCC(=O)N
Isomeric Smiles
C(=O)(/C=C/c1cc(c(OCC(=O)N)cc1)OC)O
Calculated Properties
JChem
Acid pKa
3.7999814
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.2104292
LogD (pH = 7.4)
-2.7706068
Log P
0.49178442
Molar Refractivity
63.8931
Polarizability
24.359163
Polar Surface Area
98.85
Rotatable Bonds
6
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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