Molecule

ID:61991

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BrClN₂
Molecular Mass
319.6683
Exact Mass
318.04983833
Charge
0
InChI
InChI=1S/C13H19BrN2.ClH/c1-10(2)16-7-3-4-11(9-16)13-6-5-12(14)8-15-13;/h5-6,8,10-11H,3-4,7,9H2,1-2H3;1H
InChIKey
NIHOFZPSGAUPDV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)C1CCCN(C1)C(C)C.Cl
Isomeric Smiles
N1(CC(c2ncc(cc2)Br)CCC1)C(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.18289873
LogD (pH = 7.4)
1.3533808
Log P
3.0716124
Molar Refractivity
70.8551
Polarizability
27.587742
Polar Surface Area
16.13
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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