Molecule

ID:839

General Information
Structure
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Molecular Formula
C₁₅H₁₂BrNO₃
Molecular Mass
334.16468
Exact Mass
333.00005525
Charge
0
InChI
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)
InChIKey
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br
Isomeric Smiles
Brc1ccc(C(=O)c2c(N)c(CC(=O)O)ccc2)cc1
Calculated Properties
JChem
Acid pKa
3.807134
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.9541916
LogD (pH = 7.4)
0.3960935
Log P
3.660174
Molar Refractivity
80.2643
Polarizability
30.114202
Polar Surface Area
80.39
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.42
Solubility (Water)
1.26e-02 g/l
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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