Molecule

ID:100102

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₄F₂N₄O₆
Molecular Mass
478.4459664
Exact Mass
478.16639095
Charge
0
InChI
InChI=1S/2C10H11FN2O.C2H2O4/c2*11-7-3-1-2-6-4-5-8(12)10(14)13-9(6)7;3-1(4)2(5)6/h2*1-3,8H,4-5,12H2,(H,13,14);(H,3,4)(H,5,6)
InChIKey
IWKHIIODCXGZFF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.O=C1Nc2c(CCC1N)cccc2F.O=C1Nc2c(CCC1N)cccc2F
Isomeric Smiles
N1c2c(cccc2F)CCC(C1=O)N.N1c2c(cccc2F)CCC(C1=O)N.OC(=O)C(=O)O
Calculated Properties
JChem
Acid pKa
11.351579
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.4550515
LogD (pH = 7.4)
0.20444135
Log P
1.1259418
Molar Refractivity
52.153
Polarizability
19.369915
Polar Surface Area
55.12
Rotatable Bonds
1
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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