Molecule

ID:73053

General Information
Structure
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Molecular Formula
C₁₇H₂₂BrNO₄
Molecular Mass
384.26488
Exact Mass
383.07322019
Charge
0
InChI
InChI=1S/C17H21NO4.BrH/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10;/h2-6,11-16,19H,7-9H2,1H3;1H/t11-,12-,13?,14?,15-,16+;/m1./s1
InChIKey
WTGQALLALWYDJH-HXIZEQBWSA-N
Canonic Smiles
OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@H]2N([C@@H](C1)[C@H]1[C@@H]2O1)C.Br
Isomeric Smiles
O(C(=O)[C@@H](c1ccccc1)CO)[C@H]1C[C@H]2[C@H]3[C@@H]([C@H](N2C)C1)O3.Br
Calculated Properties
JChem
Acid pKa
15.14574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.56972116
LogD (pH = 7.4)
0.7621961
Log P
0.8949523
Molar Refractivity
79.7213
Polarizability
32.014694
Polar Surface Area
62.3
Rotatable Bonds
5
Lipinski's Rule of Five
true
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
No Data Available
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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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