Molecule

ID:37191

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrNO
Molecular Mass
240.0965
Exact Mass
238.99457595
Charge
0
InChI
InChI=1S/C10H10BrNO/c1-7(2)13-10-4-3-9(11)5-8(10)6-12/h3-5,7H,1-2H3
InChIKey
YRPPYKWHWKFYGJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(Br)ccc1OC(C)C
Isomeric Smiles
c1cc(c(cc1Br)C#N)OC(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.2138064
LogD (pH = 7.4)
3.2138064
Log P
3.2138064
Molar Refractivity
55.033
Polarizability
21.148975
Polar Surface Area
33.02
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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