Molecule

ID:6004

General Information
Structure
Molecular Formula
C₂₀H₁₉FN₂O₆
Molecular Mass
402.3730632
Exact Mass
402.12271456
Charge
0
InChI
InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
InChIKey
XRSYNYGEEYTXJV-UHFFFAOYSA-N
Canonic Smiles
CCOCCC1(Oc2ccc(cc2)Oc2ccc(cc2)F)C(=O)NC(=O)NC1=O
Isomeric Smiles
Fc1ccc(cc1)Oc1ccc(cc1)OC1(CCOCC)C(=O)NC(=O)NC1=O
Calculated Properties
JChem
Acid pKa
7.5893016
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4332082
LogD (pH = 7.4)
2.2232428
Log P
2.4366894
Molar Refractivity
98.6523
Polarizability
38.321724
Polar Surface Area
102.96
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.9
LOG S
-4.82
Solubility (Water)
6.10e-03 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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