Molecule

ID:79569

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrO₃
Molecular Mass
315.20286
Exact Mass
314.05175647
Charge
0
InChI
InChI=1S/C14H19BrO3/c1-3-5-12-13(18-9-4-8-15)7-6-11(10(2)16)14(12)17/h6-7,17H,3-5,8-9H2,1-2H3
InChIKey
DRGBHKZRLWJAOU-UHFFFAOYSA-N
Canonic Smiles
CCCc1c(OCCCBr)ccc(c1O)C(=O)C
Isomeric Smiles
O=C(c1ccc(c(c1O)CCC)OCCCBr)C
Calculated Properties
JChem
Acid pKa
10.417695
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.032155
LogD (pH = 7.4)
4.0317464
Log P
4.0321603
Molar Refractivity
76.3403
Polarizability
29.020071
Polar Surface Area
46.53
Rotatable Bonds
7
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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