Molecule

ID:2283

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₂O₁₉P₂S
Molecular Mass
630.365582
Exact Mass
630.01692082
Charge
0
InChI
InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
FQANCGQCBCUSMI-LJMZODOWSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(O[P@@](=O)(O[C@H]2O[C@@H](CS(=O)(=O)O)[C@@H]([C@H]([C@@H]2O)O)O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@H](CS(=O)(=O)O)O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1O
Calculated Properties
JChem
Acid pKa
-1.2682246
H Acceptors
16
H Donor
9
LogD (pH = 5.5)
-12.091024
LogD (pH = 7.4)
-12.411726
Log P
-5.2862153
Molar Refractivity
114.8498
Polarizability
48.495525
Polar Surface Area
325.68
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.2
LOG S
-1.41
Solubility (Water)
2.45e+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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