Molecule

ID:5292

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₄F₂N₃O₆P
Molecular Mass
483.4023274
Exact Mass
483.13707857
Charge
0
InChI
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
InChIKey
KPMMESISHWWXNM-ROUUACIJSA-N
Canonic Smiles
CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1
Isomeric Smiles
C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C)Cc1ccccc1)(F)(F)P(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.49625054
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-1.6812301
LogD (pH = 7.4)
-2.1233966
Log P
0.6336987
Molar Refractivity
115.0206
Polarizability
43.969418
Polar Surface Area
158.82
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.92
LOG S
-5.12
Solubility (Water)
3.64e-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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