Molecule

ID:3213

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀F₃N₅O₈
Molecular Mass
549.4975096
Exact Mass
549.20464761
Charge
0
InChI
InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1
InChIKey
KOLDLUFBEMUZIM-WUAYEBGVSA-N
Canonic Smiles
N[C@@H]1N[C@H](N)[C@H](C(=O)N1)CCC[C@H](C(C(F)(F)F)(O)O)c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O
Isomeric Smiles
N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](c2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(O)(O)C(F)(F)F)C(=O)N1
Calculated Properties
JChem
Acid pKa
2.8423786
H Acceptors
11
H Donor
9
LogD (pH = 5.5)
-4.099282
LogD (pH = 7.4)
-5.8346095
Log P
-3.7524304
Molar Refractivity
122.564
Polarizability
47.729424
Polar Surface Area
237.33
Rotatable Bonds
13
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.33
LOG S
-2.72
Solubility (Water)
1.04e+00 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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