Molecule

ID:125477

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrClNO₄P
Molecular Mass
326.468301
Exact Mass
324.89063399
Charge
0
InChI
InChI=1S/C8H6BrClNO4P/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)
InChIKey
QRXMUCSWCMTJGU-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Br)ccc2c1c(c[nH]2)OP(=O)(O)O
Isomeric Smiles
c1cc(c(c2c1[nH]cc2OP(=O)(O)O)Cl)Br
Calculated Properties
JChem
Acid pKa
1.726015
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.10124553
LogD (pH = 7.4)
-0.6621499
Log P
2.4873745
Molar Refractivity
62.4259
Polarizability
25.400608
Polar Surface Area
82.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation