Molecule

ID:40428

General Information
Structure
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
InChIKey
FMQPTEFSATTZFW-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1c(C)cccc1C
Isomeric Smiles
c1(NC(=O)CBr)c(cccc1C)C
Calculated Properties
JChem
Acid pKa
13.965313
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.960638
LogD (pH = 7.4)
2.9606378
Log P
2.960638
Molar Refractivity
58.7401
Polarizability
21.438232
Polar Surface Area
29.1
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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