Molecule
ID:69551
General Information
Molecular Formula
C₉H₈BrN
Molecular Mass
210.07052
Exact Mass
208.98401126
Charge
0
InChI
InChI=1S/C9H8BrN/c1-6-3-8(5-11)4-7(2)9(6)10/h3-4H,1-2H3
InChIKey
AVXHSMPHQGFXRG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(C)c(c(c1)C)Br
Isomeric Smiles
C(#N)c1cc(c(c(c1)C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.6249373
LogD (pH = 7.4)
3.6249373
Log P
3.6249373
Molar Refractivity
49.4848
Polarizability
18.448776
Polar Surface Area
23.79
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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