Molecule
ID:43313
General Information
Molecular Formula
C₁₆H₁₈BrNO₅
Molecular Mass
384.22182
Exact Mass
383.03683468
Charge
0
InChI
InChI=1S/C16H18BrNO5/c1-5-21-14(19)13-12(18-15(20)23-16(2,3)4)10-8-9(17)6-7-11(10)22-13/h6-8H,5H2,1-4H3,(H,18,20)
InChIKey
MBRIJPVDNOEXMN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1oc2c(c1NC(=O)OC(C)(C)C)cc(cc2)Br
Isomeric Smiles
c1(c(c2c(o1)ccc(c2)Br)NC(=O)OC(C)(C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
11.419753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.0923686
LogD (pH = 7.4)
4.0923295
Log P
4.092369
Molar Refractivity
89.4655
Polarizability
34.929745
Polar Surface Area
77.77
Rotatable Bonds
6
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
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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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