Molecule

ID:70645

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₈BrNO₄S
Molecular Mass
328.22322
Exact Mass
327.01399106
Charge
0
InChI
InChI=1S/C10H15BrO4S.H3N/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15;/h6-7H,3-5H2,1-2H3,(H,13,14,15);1H3/t6-,7+,9+,10-;/m0./s1
InChIKey
GFBVBBRNPGPROZ-ORUKMIDOSA-N
Canonic Smiles
Br[C@H]1C(=O)[C@@]2([C@@]([C@H]1CC2)(C)CS(=O)(=O)[O-])C.[NH4+]
Isomeric Smiles
[NH4+].C(S(=O)(=O)[O-])[C@@]1([C@]2(C(=O)[C@@H]([C@@H]1CC2)Br)C)C
Calculated Properties
JChem
Acid pKa
-1.1749245
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.646795
LogD (pH = 7.4)
-0.64681643
Log P
1.7295821
Molar Refractivity
60.9887
Polarizability
25.263432
Polar Surface Area
74.27
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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