Molecule

ID:125914

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄FN₇O₅S
Molecular Mass
505.5225632
Exact Mass
505.15436612
Charge
0
InChI
InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25)
InChIKey
DGBKNTVAKIFYNU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(ncnc1N1CCC(CC1)c1onc(n1)C(C)C)Nc1ccc(cc1F)S(=O)(=O)C
Isomeric Smiles
Fc1cc(S(=O)(=O)C)ccc1Nc1ncnc(c1[N+](=O)[O-])N1CCC(CC1)c1nc(no1)C(C)C
Calculated Properties
JChem
Acid pKa
8.524076
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
4.9168754
LogD (pH = 7.4)
4.887104
Log P
4.9176607
Molar Refractivity
128.4876
Polarizability
46.743168
Polar Surface Area
159.93
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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