Molecule

ID:1633

General Information
Structure
Molecular Formula
C₆H₁₆O₁₈P₄
Molecular Mass
500.075484
Exact Mass
499.92871019
Charge
0
InChI
InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5-,6+/m1/s1
InChIKey
CIPFCGZLFXVXBG-ZIQZFLOESA-N
Canonic Smiles
O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H]([C@@H]([C@H]1OP(=O)(O)O)O)OP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.32703635
H Acceptors
14
H Donor
10
LogD (pH = 5.5)
-14.237286
LogD (pH = 7.4)
-19.160568
Log P
-4.2762737
Molar Refractivity
79.2666
Polarizability
33.802597
Polar Surface Area
307.5
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.45
LOG S
-1.64
Solubility (Water)
1.15e+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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