Molecule

ID:107077

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₃NO₅
Molecular Mass
347.32092
Exact Mass
347.07937252
Charge
0
InChI
InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2
InChIKey
YOAWSYSKQHLFPM-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cc(N)cc2)ccc(c1)O
Isomeric Smiles
Nc1cc2c(cc1)C(=O)OC12c2c(Oc3c1ccc(O)c3)cc(O)cc2
Calculated Properties
JChem
Acid pKa
8.719012
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
3.0509143
LogD (pH = 7.4)
3.0309567
Log P
3.0514169
Molar Refractivity
95.9205
Polarizability
35.551857
Polar Surface Area
102.01
Rotatable Bonds
0
Lipinski's Rule of Five
true
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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