Molecule

ID:5988

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂S
Molecular Mass
290.17678
Exact Mass
288.97721163
Charge
0
InChI
InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
InChIKey
QZGWXEMBSFZEBK-VIFPVBQESA-N
Canonic Smiles
N[C@H](C(=O)O)CSCc1ccc(cc1)Br
Isomeric Smiles
[C@H](C(=O)O)(N)CSCc1ccc(Br)cc1
Calculated Properties
JChem
Acid pKa
1.4601287
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.01626815
LogD (pH = 7.4)
-0.023604183
Log P
-0.016274422
Molar Refractivity
65.1592
Polarizability
25.621334
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.34
LOG S
-3.74
Solubility (Water)
5.33e-02 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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