Molecule

ID:130100

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₂O₁₇P₂
Molecular Mass
566.301782
Exact Mass
566.05502058
Charge
0
InChI
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11-,12-,13-,14-/m1/s1
InChIKey
HSCJRCZFDFQWRP-JZMIEXBBSA-N
Canonic Smiles
OC[C@H]1O[C@H](OP(=O)(OP(=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
O=P(O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
LogD (pH = 7.4)
-9.75
LogD (pH = 5.5)
-9.41
Log P
-5.00
Rotatable Bonds
9
H Donor
9
H Acceptors
14
Lipinski's Rule of Five
false
Acid pKa
1.73
Polar Surface Area
291.54
Polarizability
45.33
Molar Refractivity
106.46
LOG S
0.77
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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