Molecule

ID:115286

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁NO₄
Molecular Mass
245.23074
Exact Mass
245.06880784
Charge
0
InChI
InChI=1S/C13H11NO4/c1-7-4-9-5-8(2-3-11(9)17-7)12-6-10(13(15)16)14-18-12/h2-3,5-7H,4H2,1H3,(H,15,16)
InChIKey
FDFUPAPRPNGHFY-UHFFFAOYSA-N
Canonic Smiles
CC1Oc2c(C1)cc(cc2)c1onc(c1)C(=O)O
Isomeric Smiles
c1(noc(c1)c1cc2c(OC(C2)C)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9060287
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6473579
LogD (pH = 7.4)
-0.96322316
Log P
2.2472432
Molar Refractivity
63.5895
Polarizability
25.01287
Polar Surface Area
72.56
Rotatable Bonds
2
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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