Molecule

ID:1902

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃N₂O₅P
Molecular Mass
248.172981
Exact Mass
248.05620816
Charge
0
InChI
InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14)
InChIKey
ZMJGSOSNSPKHNH-UHFFFAOYSA-N
Canonic Smiles
NCc1c(COP(=O)(O)O)cnc(c1O)C
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CN)c1O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.18
LogD (pH = 5.5)
-2.22
Log P
-2.21
Rotatable Bonds
4
H Donor
4
H Acceptors
6
Lipinski's Rule of Five
true
Acid pKa
1.74
Polar Surface Area
125.90
Polarizability
22.14
Molar Refractivity
56.64
LOG S
1.41
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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