Molecule

ID:84271

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₃O₅PS
Molecular Mass
317.258141
Exact Mass
317.02352813
Charge
0
InChI
InChI=1S/C10H12N3O5PS/c1-6-8(5-11)10(18-19(20,16-3)17-4)12-7(2)9(6)13(14)15/h1-4H3
InChIKey
NMERICABGAXBTA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(nc(c(c1C)[N+](=O)[O-])C)OP(=S)(OC)OC
Isomeric Smiles
[N+](=O)(c1c(nc(c(c1C)C#N)OP(=S)(OC)OC)C)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.4792633
LogD (pH = 7.4)
2.4792633
Log P
2.4792633
Molar Refractivity
76.7029
Polarizability
29.255404
Polar Surface Area
110.19
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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