Molecule

ID:2003

General Information
Structure
Molecular Formula
C₁₂H₁₃F₃N₄O₄PS-
Molecular Mass
397.2899906
Exact Mass
397.03472221
Charge
-1
InChI
InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p-1
InChIKey
ZIBIECXVPMYJCV-UHFFFAOYSA-M
Canonic Smiles
Nc1nc(ncc1C[n+]1csc(c1C)CCOP(=O)([O-])[O-])C(F)(F)F
Isomeric Smiles
Cc1c(CCOP(=O)([O-])[O-])sc[n+]1Cc1cnc(nc1N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.7105769
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-3.315677
LogD (pH = 7.4)
-4.0714436
Log P
-2.4539237
Molar Refractivity
83.0394
Polarizability
30.851309
Polar Surface Area
128.1
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.25
LOG S
-4.42
Solubility (Water)
1.78e-02 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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