Molecule

ID:56017

General Information
Structure
Molecular Formula
C₁₄H₁₁NO₄
Molecular Mass
257.24144
Exact Mass
257.06880784
Charge
0
InChI
InChI=1S/C14H11NO4/c1-17-14(16)8-6-9(15)13-12(7-8)18-10-4-2-3-5-11(10)19-13/h2-7H,15H2,1H3
InChIKey
MCUGQTUEXRHMCZ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc2Oc3ccccc3Oc2c(c1)N
Isomeric Smiles
c12Oc3c(Oc1cc(C(=O)OC)cc2N)cccc3
Calculated Properties
JChem
Acid pKa
18.140816
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1751082
LogD (pH = 7.4)
2.1751251
Log P
2.1751254
Molar Refractivity
69.2073
Polarizability
26.237768
Polar Surface Area
70.78
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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