Molecule

ID:59022

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN
Molecular Mass
224.0971
Exact Mass
222.99966133
Charge
0
InChI
InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2
InChIKey
NTLAICDKHHQUGC-UHFFFAOYSA-N
Canonic Smiles
BrCCc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2[nH]cc(c2c1)CCBr
Calculated Properties
JChem
Acid pKa
17.203676
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.1334064
LogD (pH = 7.4)
3.1334064
Log P
3.1334064
Molar Refractivity
54.7499
Polarizability
21.698372
Polar Surface Area
15.79
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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