Molecule

ID:90684

General Information
Structure
Molecular Formula
C₉H₁₁BrClNO
Molecular Mass
264.54674
Exact Mass
262.97125366
Charge
0
InChI
InChI=1S/C9H10BrNO.ClH/c10-8-3-1-7(2-4-8)9(11)5-12-6-9;/h1-4H,5-6,11H2;1H
InChIKey
DKZUAEMOFJABIQ-UHFFFAOYSA-N
Canonic Smiles
NC1(COC1)c1ccc(cc1)Br.Cl
Isomeric Smiles
O1CC(c2ccc(cc2)Br)(C1)N.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.9562261
LogD (pH = 7.4)
0.70074236
Log P
1.6328022
Molar Refractivity
50.7885
Polarizability
20.11658
Polar Surface Area
35.25
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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