Molecule

ID:79880

General Information
Structure
Molecular Formula
C₁₇H₁₇BrO₄
Molecular Mass
365.21848
Exact Mass
364.03102102
Charge
0
InChI
InChI=1S/C17H17BrO4/c1-17(2)21-15(19)13(16(20)22-17)11-8-4-3-5-7-6(4)10(11)12(7)14(18)9(5)8/h4-10,12,14H,3H2,1-2H3/t4?,5?,6?,7?,8?,9?,10?,12?,14-/m0/s1
InChIKey
RJGIOBOOMIYNRD-YQOPBZRZSA-N
Canonic Smiles
Br[C@H]1C2C3C4C1C1C(=C5C(=O)OC(OC5=O)(C)C)C2C(C3)C41
Isomeric Smiles
O1C(=O)C(=C2C3C4C5CC3C3C2C(C53)[C@H]4Br)C(=O)OC1(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2116122
LogD (pH = 7.4)
2.2116122
Log P
2.2116122
Molar Refractivity
80.4918
Polarizability
31.815536
Polar Surface Area
52.6
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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