Molecule

ID:1671

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN₂O₈P
Molecular Mass
387.077941
Exact Mass
385.95146398
Charge
0
InChI
InChI=1S/C9H12BrN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7-/m1/s1
InChIKey
LHLHVDBXXZVYJT-DSYKOEDSSA-N
Canonic Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(Br)c(=O)[nH]c1=O
Isomeric Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(Br)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2327574
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.2542665
LogD (pH = 7.4)
-4.424529
Log P
-0.8126765
Molar Refractivity
69.5371
Polarizability
27.861101
Polar Surface Area
145.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.9
LOG S
-1.71
Solubility (Water)
7.54e+00 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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