Molecule

ID:47435

General Information
Structure
Molecular Formula
C₁₇H₂₂BrNO₆
Molecular Mass
416.26368
Exact Mass
415.06304943
Charge
0
InChI
InChI=1S/C17H22BrNO6/c1-17(2,3)25-16(22)19-9-11(8-13(19)15(20)21)24-14-6-5-10(23-4)7-12(14)18/h5-7,11,13H,8-9H2,1-4H3,(H,20,21)/t11-,13-/m0/s1
InChIKey
LGYXPIFCCHJFHZ-AAEUAGOBSA-N
Canonic Smiles
COc1ccc(c(c1)Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
Isomeric Smiles
[C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1Br)OC
Calculated Properties
JChem
Acid pKa
2.9030097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.43348336
LogD (pH = 7.4)
-0.50144684
Log P
2.983587
Molar Refractivity
92.7232
Polarizability
36.629116
Polar Surface Area
85.3
Rotatable Bonds
6
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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