Molecule

ID:1780

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆FNO₇
Molecular Mass
413.3526432
Exact Mass
413.09108008
Charge
0
InChI
InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
InChIKey
QKHWJUMLYAYZFS-ONEGZZNKSA-N
Canonic Smiles
COC(=O)c1c(OC/C=C/c2ccc(c(c2)c2onc(c2)C(=O)O)F)cccc1O
Isomeric Smiles
c1(c(cc(cc1)/C=C/COc1cccc(c1C(=O)OC)O)c1onc(c1)C(=O)O)F
Calculated Properties
JChem
Acid pKa
3.903953
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
3.0158746
LogD (pH = 7.4)
1.4044528
Log P
4.617782
Molar Refractivity
105.0149
Polarizability
40.01865
Polar Surface Area
119.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.29
LOG S
-4.09
Solubility (Water)
3.37e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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