Molecule

ID:69709

General Information
Structure
Molecular Formula
C₉H₁₁BrN₂O
Molecular Mass
243.10044
Exact Mass
242.00547498
Charge
0
InChI
InChI=1S/C9H11BrN2O/c10-8-2-1-3-9(11-8)12-4-6-13-7-5-12/h1-3H,4-7H2
InChIKey
RCGFRLCJCFDVOQ-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)N1CCOCC1
Isomeric Smiles
c1(cccc(n1)N1CCOCC1)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2130222
LogD (pH = 7.4)
2.2138386
Log P
2.213849
Molar Refractivity
56.1827
Polarizability
20.811373
Polar Surface Area
25.36
Rotatable Bonds
1
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
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References
Bioactivity
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