Molecule

ID:101559

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c1-14-7-2-3-9(11)8(6-7)10(13)4-5-12/h2-3,6H,4H2,1H3
InChIKey
NVZISNDFOXXQSQ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)CC#N)c(cc1)Br
Isomeric Smiles
c1(C(=O)CC#N)c(ccc(c1)OC)Br
Calculated Properties
JChem
Acid pKa
8.200232
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.0912876
LogD (pH = 7.4)
2.0283577
Log P
2.092152
Molar Refractivity
55.8702
Polarizability
21.161482
Polar Surface Area
50.09
Rotatable Bonds
3
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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