Molecule

ID:30487

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀BrNO₂
Molecular Mass
302.2074
Exact Mass
301.06774089
Charge
0
InChI
InChI=1S/C13H19NO2.BrH/c1-15-12-5-2-4-11(8-12)9-14-10-13-6-3-7-16-13;/h2,4-5,8,13-14H,3,6-7,9-10H2,1H3;1H
InChIKey
XAHXOIOEUMTXQP-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CNCC1CCCO1.Br
Isomeric Smiles
O1C(CNCc2cc(OC)ccc2)CCC1.Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3026909
LogD (pH = 7.4)
0.060802724
Log P
1.7925124
Molar Refractivity
64.0239
Polarizability
25.382717
Polar Surface Area
30.49
Rotatable Bonds
5
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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