Molecule

ID:102949

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrClNNa₂O₄P
Molecular Mass
370.431961
Exact Mass
368.85452249
Charge
0
InChI
InChI=1S/C8H6BrClNO4P.2Na/c9-4-1-2-5-7(8(4)10)6(3-11-5)15-16(12,13)14;;/h1-3,11H,(H2,12,13,14);;/q;2*+1/p-2
InChIKey
OAZUOCJOEUNDEK-UHFFFAOYSA-L
Canonic Smiles
Clc1c(Br)ccc2c1c(c[nH]2)OP(=O)([O-])[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]P(=O)([O-])Oc1c[nH]c2c1c(Cl)c(Br)cc2
Calculated Properties
JChem
Acid pKa
1.726015
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.10124553
LogD (pH = 7.4)
-0.6621499
Log P
2.4873745
Molar Refractivity
60.1825
Polarizability
25.167912
Polar Surface Area
88.21
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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