Molecule

ID:102444

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃NO₅
Molecular Mass
347.32092
Exact Mass
347.07937252
Charge
0
InChI
InChI=1S/C20H13NO5/c21-10-1-4-14-13(7-10)19(24)26-20(14)15-5-2-11(22)8-17(15)25-18-9-12(23)3-6-16(18)20/h1-9,22-23H,21H2
InChIKey
GZAJOEGTZDUSKS-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3ccc(c2)N)ccc(c1)O
Isomeric Smiles
Nc1cc2c(cc1)C1(OC2=O)c2c(Oc3c1ccc(O)c3)cc(O)cc2
Calculated Properties
JChem
LogD (pH = 7.4)
3.03
LogD (pH = 5.5)
3.05
Log P
3.05
Rotatable Bonds
0
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.72
Polar Surface Area
102.01
Polarizability
34.67
Molar Refractivity
95.92
LOG S
-4.75
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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