Molecule

ID:606

General Information
Structure
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Molecular Formula
C₁₇H₂₄BrNO₃
Molecular Mass
370.28136
Exact Mass
369.09395563
Charge
0
InChI
InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?;
InChIKey
FUFVKLQESJNNAN-RIMUKSHESA-M
Canonic Smiles
OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
Isomeric Smiles
C1C[C@H]2[N+]([C@@H]1C[C@H](C2)OC(=O)C(c1ccccc1)O)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
11.990956
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.5684664
LogD (pH = 7.4)
-2.5682578
Log P
-2.5684693
Molar Refractivity
91.719
Polarizability
31.969652
Polar Surface Area
46.53
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.91
LOG S
-4.85
Solubility (Water)
5.20e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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