Molecule

ID:2800

General Information
Structure
Molecular Formula
C₁₁H₁₄N₃O₇P
Molecular Mass
331.218521
Exact Mass
331.05693643
Charge
0
InChI
InChI=1S/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)
InChIKey
PXWFNGNWQUPGPJ-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(c1O)CNc1conc1O)COP(=O)(O)O
Isomeric Smiles
Cc1ncc(COP(=O)(O)O)c(CNc2conc2O)c1O
Calculated Properties
JChem
Acid pKa
1.74715
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-3.1942835
LogD (pH = 7.4)
-5.128577
Log P
-3.0221505
Molar Refractivity
76.7051
Polarizability
28.073507
Polar Surface Area
158.17
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.14
LOG S
-2.15
Solubility (Water)
2.35e+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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