Molecule

ID:47402

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrClN₂O
Molecular Mass
293.58796
Exact Mass
291.99780276
Charge
0
InChI
InChI=1S/C10H13BrN2O.ClH/c11-9-2-1-3-10(13-9)14-8-4-6-12-7-5-8;/h1-3,8,12H,4-7H2;1H
InChIKey
KKSSNRIENXOFJW-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(n1)OC1CCNCC1.Cl
Isomeric Smiles
n1c(OC2CCNCC2)cccc1Br.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3969997
LogD (pH = 7.4)
-0.5526123
Log P
1.8103925
Molar Refractivity
59.2992
Polarizability
22.970343
Polar Surface Area
34.15
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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