Molecule

ID:4651

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃Br₂NO₅S₂
Molecular Mass
499.19472
Exact Mass
496.86018852
Charge
0
InChI
InChI=1S/C14H13Br2NO5S2/c1-2-22-7-3-6(10(15)11(16)12(7)20)4-8-13(21)17(5-9(18)19)14(23)24-8/h3,8,20H,2,4-5H2,1H3,(H,18,19)/t8-/m1/s1
InChIKey
ABQHPGHMYXJJIV-MRVPVSSYSA-N
Canonic Smiles
CCOc1cc(C[C@H]2SC(=S)N(C2=O)CC(=O)O)c(c(c1O)Br)Br
Isomeric Smiles
C(=O)(CN1C(=S)S[C@H](Cc2cc(OCC)c(c(Br)c2Br)O)C1=O)O
Calculated Properties
JChem
Acid pKa
2.2989433
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.93618613
LogD (pH = 7.4)
0.34429532
Log P
3.971932
Molar Refractivity
102.063
Polarizability
39.84088
Polar Surface Area
87.07
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.14
LOG S
-4.87
Solubility (Water)
6.71e-03 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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