Molecule

ID:34994

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrN
Molecular Mass
268.19272
Exact Mass
267.06226158
Charge
0
InChI
InChI=1S/C13H18BrN/c1-15(13-4-2-3-5-13)10-11-6-8-12(14)9-7-11/h6-9,13H,2-5,10H2,1H3
InChIKey
FPQVOAABPBDASY-UHFFFAOYSA-N
Canonic Smiles
CN(C1CCCC1)Cc1ccc(cc1)Br
Isomeric Smiles
N(Cc1ccc(Br)cc1)(C1CCCC1)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.6102346
LogD (pH = 7.4)
1.7294912
Log P
4.038097
Molar Refractivity
68.6367
Polarizability
26.686895
Polar Surface Area
3.24
Rotatable Bonds
3
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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