Molecule

ID:3451

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂O₅S
Molecular Mass
389.22172
Exact Mass
387.97285453
Charge
0
InChI
InChI=1S/C13H13BrN2O5S/c14-10-2-1-9(22-10)6-4-16(13(20)15-12(6)19)11-3-7(18)8(5-17)21-11/h1-2,4,7-8,11,17-18H,3,5H2,(H,15,19,20)/t7-,8+,11+/m0/s1
InChIKey
IGUZFFOBAZCVRK-VAOFZXAKSA-N
Canonic Smiles
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(c2ccc(s2)Br)c(=O)[nH]c1=O
Isomeric Smiles
OC[C@H]1O[C@@H](n2cc(c(=O)[nH]c2=O)c2ccc(s2)Br)C[C@@H]1O
Calculated Properties
JChem
Acid pKa
9.290805
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.0010442
LogD (pH = 7.4)
0.99562854
Log P
1.0011137
Molar Refractivity
79.1796
Polarizability
31.52343
Polar Surface Area
99.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.68
LOG S
-3.44
Solubility (Water)
1.40e-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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