Molecule

ID:35785

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrN₂O₂
Molecular Mass
317.13746
Exact Mass
315.98473954
Charge
0
InChI
InChI=1S/C14H9BrN2O2/c15-10-2-4-11(5-3-10)17-8-16-12-7-9(14(18)19)1-6-13(12)17/h1-8H,(H,18,19)
InChIKey
VYDWHKVZOFRHTQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)n1cnc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(cnc2c1ccc(C(=O)O)c2)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
2.3197722
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4457954
LogD (pH = 7.4)
-0.010674483
Log P
1.7098899
Molar Refractivity
84.8411
Polarizability
29.94508
Polar Surface Area
55.12
Rotatable Bonds
2
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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