Molecule

ID:2601

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₁₀P
Molecular Mass
340.180681
Exact Mass
340.03078126
Charge
0
InChI
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7+,8+/m0/s1
InChIKey
UDOBICLZEKUKCV-YHSFNTFWSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1c(O)cc(=O)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)n1c(=O)[nH]c(=O)cc1O
Calculated Properties
JChem
Acid pKa
1.2254934
H Acceptors
9
H Donor
6
LogD (pH = 5.5)
-4.9033265
LogD (pH = 7.4)
-6.9903264
Log P
-2.4028265
Molar Refractivity
74.717
Polarizability
26.244917
Polar Surface Area
186.09
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.99
LOG S
-1.51
Solubility (Water)
1.04e+01 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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