Molecule

ID:2537

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂O₇P
Molecular Mass
306.209061
Exact Mass
306.06168746
Charge
0
InChI
InChI=1S/C10H15N2O7P/c1-6-10(15)8(3-11-4-9(13)14)7(2-12-6)5-19-20(16,17)18/h2,11,15H,3-5H2,1H3,(H,13,14)(H2,16,17,18)
InChIKey
FEVQWBMNLWUBTF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNCc1c(cnc(c1O)C)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CNCC(=O)O)c1O
Calculated Properties
JChem
Acid pKa
0.9860406
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-6.0384912
LogD (pH = 7.4)
-6.7732906
Log P
-4.857965
Molar Refractivity
67.4949
Polarizability
26.410664
Polar Surface Area
149.21
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.29
LOG S
-2.19
Solubility (Water)
1.97e+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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