Molecule

ID:5136

General Information
Structure
Molecular Formula
C₁₁H₁₂Br₂N₂O₅
Molecular Mass
412.03138
Exact Mass
409.91129549
Charge
0
InChI
InChI=1S/C11H12Br2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1
InChIKey
UWOHGNMWBGIRAQ-RKDXNWHRSA-N
Canonic Smiles
OC[C@H]([C@@H](c1ccc(cc1)[N+](=O)[O-])O)NC(=O)C(Br)Br
Isomeric Smiles
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Br)Br
Calculated Properties
JChem
Acid pKa
7.6674128
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.5571733
LogD (pH = 7.4)
0.39202616
Log P
0.55986273
Molar Refractivity
78.8339
Polarizability
29.928947
Polar Surface Area
115.38
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.41
LOG S
-3.08
Solubility (Water)
3.44e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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