Molecule

ID:5278

General Information
Structure
MolImage
Molecular Formula
C₉H₉Br₂NO₃
Molecular Mass
338.98066
Exact Mass
336.89491715
Charge
0
InChI
InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1
InChIKey
COESHZUDRKCEPA-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](Cc1cc(Br)c(c(c1)Br)O)N
Isomeric Smiles
N[C@H](C(=O)O)Cc1cc(c(c(c1)Br)O)Br
Calculated Properties
JChem
Acid pKa
0.36206847
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.025500786
LogD (pH = 7.4)
-0.6756881
Log P
0.048135612
Molar Refractivity
62.3428
Polarizability
24.547731
Polar Surface Area
83.55
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.27
LOG S
-3.45
Solubility (Water)
1.21e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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