Molecule

ID:84070

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BrNO₂
Molecular Mass
338.2395
Exact Mass
337.06774089
Charge
0
InChI
InChI=1S/C16H20NO2.BrH/c1-17(2)9-10-19-16(18,12-17)15-8-7-13-5-3-4-6-14(13)11-15;/h3-8,11,18H,9-10,12H2,1-2H3;1H/q+1;/p-1
InChIKey
ZRWCYOXSRWUHQZ-UHFFFAOYSA-M
Canonic Smiles
C[N+]1(C)CCOC(C1)(O)c1ccc2c(c1)cccc2.[Br-]
Isomeric Smiles
[N+]1(CC(c2cc3ccccc3cc2)(OCC1)O)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
9.632631
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6060275
LogD (pH = 7.4)
-1.5611144
Log P
-1.6066347
Molar Refractivity
87.1765
Polarizability
30.951614
Polar Surface Area
29.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation