Molecule

ID:89178

General Information
Structure
Molecular Formula
C₇H₄Br₂ClNO₂
Molecular Mass
329.37316
Exact Mass
326.82973005
Charge
0
InChI
InChI=1S/C7H4Br2ClNO2/c8-2-1-3(9)6(11)4(5(2)10)7(12)13/h1H,11H2,(H,12,13)
InChIKey
YCVONUPUCAHKJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)c(Br)cc(c1Cl)Br
Isomeric Smiles
OC(=O)c1c(c(cc(c1Cl)Br)Br)N
Calculated Properties
JChem
Acid pKa
3.4523602
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5105417
LogD (pH = 7.4)
0.19187513
Log P
3.5934527
Molar Refractivity
58.065
Polarizability
21.970114
Polar Surface Area
63.32
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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