Molecule

ID:2214

General Information
Structure
MolImage
Molecular Formula
C₅H₁₃BrO₈P₂
Molecular Mass
343.003442
Exact Mass
341.92690264
Charge
0
InChI
InChI=1S/C5H13BrO8P2/c1-5(7,4-6)2-3-13-16(11,12)14-15(8,9)10/h7H,2-4H2,1H3,(H,11,12)(H2,8,9,10)/t5-/m1/s1
InChIKey
YKAYCWPQDPILSA-RXMQYKEDSA-N
Canonic Smiles
BrCC(CCO[P@](=O)(OP(=O)(O)O)O)(O)C
Isomeric Smiles
CC(O)(CBr)CCO[P@@](=O)(O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.7590519
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-4.9126368
LogD (pH = 7.4)
-5.547589
Log P
-0.50375503
Molar Refractivity
57.8
Polarizability
23.5807
Polar Surface Area
133.52
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.01
LOG S
-1.53
Solubility (Water)
1.01e+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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