Molecule

ID:18783

General Information
Structure
MolImage
Molecular Formula
C₇H₈BrN
Molecular Mass
186.04912
Exact Mass
184.98401126
Charge
0
InChI
InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKey
PCHYYOCUCGCSBU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C)N
Isomeric Smiles
c1c(cc(c(c1)N)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4192798
LogD (pH = 7.4)
2.4264023
Log P
2.426494
Molar Refractivity
43.4224
Polarizability
16.005648
Polar Surface Area
26.02
Rotatable Bonds
0
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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