Molecule

ID:42998

General Information
Structure
Molecular Formula
C₉H₁₁Br
Molecular Mass
199.08764
Exact Mass
198.00441235
Charge
0
InChI
InChI=1S/C9H11Br/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,1-2H3
InChIKey
LECYCYNAEJDSIL-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccccc1Br)C
Isomeric Smiles
c1(c(Br)cccc1)C(C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.9870076
LogD (pH = 7.4)
3.9870076
Log P
3.9870076
Molar Refractivity
47.8716
Polarizability
18.479822
Polar Surface Area
0.0
Rotatable Bonds
1
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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