Molecule

ID:88902

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BrClNO
Molecular Mass
252.53604
Exact Mass
250.97125366
Charge
0
InChI
InChI=1S/C8H10BrNO.ClH/c1-2-11-8-5-6(10)3-4-7(8)9;/h3-5H,2,10H2,1H3;1H
InChIKey
CVVLNBLBIWBEPT-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(N)ccc1Br.Cl
Isomeric Smiles
Nc1cc(c(cc1)Br)OCC.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1085057
LogD (pH = 7.4)
2.1121624
Log P
2.112209
Molar Refractivity
49.593
Polarizability
18.64384
Polar Surface Area
35.25
Rotatable Bonds
2
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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