Molecule

ID:69872

General Information
Structure
Molecular Formula
C₈H₁₀BrN
Molecular Mass
200.0757
Exact Mass
198.99966133
Charge
0
InChI
InChI=1S/C8H10BrN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5-6,10H2
InChIKey
ITRNQMJXZUWZQL-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccccc1Br
Isomeric Smiles
C(Cc1c(cccc1)Br)N
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.8495904
LogD (pH = 7.4)
-0.092041396
Log P
2.156428
Molar Refractivity
46.9092
Polarizability
18.183372
Polar Surface Area
26.02
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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