Molecule

ID:70382

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c1-2-6-3-7(8)5-9-4-6/h3-5H,2H2,1H3
InChIKey
POFDPNRTCRTDMQ-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(Br)cnc1
Isomeric Smiles
c1c(cc(cn1)CC)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.4730408
LogD (pH = 7.4)
2.4821978
Log P
2.482316
Molar Refractivity
41.1661
Polarizability
15.828466
Polar Surface Area
12.89
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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