Molecule

ID:3871

General Information
Structure
Molecular Formula
C₁₀H₁₄F₂N₅O₄P
Molecular Mass
337.2198274
Exact Mass
337.07514702
Charge
0
InChI
InChI=1S/C10H14F2N5O4P/c11-10(12,22(19,20)21)3-1-2-4-17-5-14-6-7(17)15-9(13)16-8(6)18/h5H,1-4H2,(H2,19,20,21)(H3,13,15,16,18)
InChIKey
JANQQPWTLXUSCD-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]c(=O)c2c(n1)n(CCCCC(P(=O)(O)O)(F)F)cn2
Isomeric Smiles
Nc1nc2c(ncn2CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]1
Calculated Properties
JChem
Acid pKa
0.5338066
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.1800919
LogD (pH = 7.4)
-3.6013987
Log P
-0.6355602
Molar Refractivity
72.9276
Polarizability
26.338188
Polar Surface Area
142.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.52
LOG S
-2.45
Solubility (Water)
1.20e+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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