Molecule

ID:4454

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₂F₇N₄O₆P
Molecular Mass
614.4065634
Exact Mass
614.11651861
Charge
0
InChI
InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
InChIKey
BARDROPHSZEBKC-OITMNORJSA-N
Canonic Smiles
Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1nc(=O)n([nH]1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
Isomeric Smiles
P(=O)(O)(O)n1[nH]c(nc1=O)CN1[C@H]([C@H](OCC1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
1.0232137
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-0.3152205
LogD (pH = 7.4)
-0.79554963
Log P
2.426249
Molar Refractivity
138.6304
Polarizability
48.026802
Polar Surface Area
123.93
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.89
LOG S
-4.99
Solubility (Water)
6.32e-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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