Molecule

ID:73104

General Information
Structure
MolImage
Molecular Formula
C₁₉H₂₂BrNO₄S₂
Molecular Mass
472.41628
Exact Mass
471.01736219
Charge
0
InChI
InChI=1S/C19H22NO4S2.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1H/q+1;/p-1/t11-,12?,13?,16-,17+;
InChIKey
DQHNAVOVODVIMG-GVXYIPJDSA-M
Canonic Smiles
O=C(C(c1cccs1)(c1cccs1)O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.[Br-]
Isomeric Smiles
[Br-].[C@@H]12[C@@H]3[C@H]([C@@H]([N+]1(C)C)C[C@@H](C2)OC(=O)C(c1cccs1)(c1cccs1)O)O3
Calculated Properties
JChem
Acid pKa
10.351076
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.7571676
LogD (pH = 7.4)
-1.7481594
Log P
-1.7572837
Molar Refractivity
109.182
Polarizability
38.91962
Polar Surface Area
59.06
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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