Molecule

ID:56265

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₅
Molecular Mass
275.25672
Exact Mass
275.07937252
Charge
0
InChI
InChI=1S/C14H13NO5/c1-18-10-6-3-7-11(12(10)19-2)20-13-9(14(16)17)5-4-8-15-13/h3-8H,1-2H3,(H,16,17)
InChIKey
NNJPKEDZLAKOKB-UHFFFAOYSA-N
Canonic Smiles
COc1c(cccc1OC)Oc1ncccc1C(=O)O
Isomeric Smiles
c1(c(C(=O)O)cccn1)Oc1c(c(OC)ccc1)OC
Calculated Properties
JChem
Acid pKa
4.418027
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.077387
LogD (pH = 7.4)
-0.681636
Log P
2.1925585
Molar Refractivity
70.638
Polarizability
27.182713
Polar Surface Area
77.88
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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