Molecule

ID:3126

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₈P
Molecular Mass
308.181881
Exact Mass
308.04095202
Charge
0
InChI
InChI=1S/C9H13N2O8P/c12-4-6-5(19-20(15,16)17)3-8(18-6)11-2-1-7(13)10-9(11)14/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
InChIKey
LXKGKXYIAAKOCT-SHYZEUOFSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@H](C[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
LogD (pH = 7.4)
-5.28
LogD (pH = 5.5)
-4.10
Log P
-1.64
Rotatable Bonds
4
H Donor
4
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
1.09
Polar Surface Area
145.63
Polarizability
25.68
Molar Refractivity
61.93
LOG S
0.23
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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