Molecule

ID:3095

General Information
Structure
Molecular Formula
C₁₂H₁₇N₄O₄PS
Molecular Mass
344.326541
Exact Mass
344.07081267
Charge
0
InChI
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
InChIKey
HZSAJDVWZRBGIF-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(O)[O-]
Isomeric Smiles
Cc1ncc(C[n+]2csc(CCOP(=O)(O)[O-])c2C)c(N)n1
Calculated Properties
JChem
LogD (pH = 7.4)
-5.18
LogD (pH = 5.5)
-4.80
Log P
-5.89
Rotatable Bonds
6
H Donor
2
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.66
Polar Surface Area
125.27
Polarizability
32.28
Molar Refractivity
83.15
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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