Molecule

ID:3002

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrN₂O₅
Molecular Mass
333.13532
Exact Mass
332.00078353
Charge
0
InChI
InChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9-/m0/s1
InChIKey
ODZBBRURCPAEIQ-RNVICZODSA-N
Canonic Smiles
Br/C=C/c1cn([C@@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@@H](C[C@@H]1O)n1cc(/C=C/Br)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
9.341513
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.49662927
LogD (pH = 7.4)
-0.5014516
Log P
-0.49656743
Molar Refractivity
67.6767
Polarizability
26.512186
Polar Surface Area
99.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.47
LOG S
-1.66
Solubility (Water)
7.34e+00 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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