Molecule

ID:71122

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄N₂O₄
Molecular Mass
310.30406
Exact Mass
310.09535694
Charge
0
InChI
InChI=1S/C17H14N2O4/c1-23-11-7-5-10(6-8-11)15(21)9-13-17(22)19-12-3-2-4-14(20)16(12)18-13/h2-9,18,20H,1H3,(H,19,22)/b13-9+
InChIKey
UIPTUZJLYJCVIY-UKTHLTGXSA-N
Canonic Smiles
COc1ccc(cc1)C(=O)/C=c\1/[nH]c2c(O)cccc2[nH]c1=O
Isomeric Smiles
[nH]1c(=O)/c(=C\C(=O)c2ccc(cc2)OC)/[nH]c2c(cccc12)O
Calculated Properties
JChem
Acid pKa
9.4862385
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.628744
LogD (pH = 7.4)
1.6252731
Log P
1.6287885
Molar Refractivity
89.0454
Polarizability
31.843735
Polar Surface Area
87.66
Rotatable Bonds
3
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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