Molecule

ID:4020

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrN₂O₈P
Molecular Mass
413.115221
Exact Mass
411.96711405
Charge
0
InChI
InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,15H,3,5H2,(H,13,16,17)(H2,18,19,20)/b2-1+/t7-,8+,9-/m1/s1
InChIKey
LKWCVKAHHUJPQO-UDGIAEMFSA-N
Canonic Smiles
Br/C=C/c1cn([C@H]2C[C@H]([C@@H](O2)COP(=O)(O)O)O)c(=O)[nH]c1=O
Isomeric Smiles
O[C@@H]1C[C@@H](O[C@H]1COP(=O)(O)O)n1cc(/C=C/Br)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.232758
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-3.0605497
LogD (pH = 7.4)
-4.1484804
Log P
-0.62013346
Molar Refractivity
78.5496
Polarizability
31.138523
Polar Surface Area
145.63
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.76
LOG S
-2.02
Solubility (Water)
3.97e+00 g/l
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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