Molecule

ID:85001

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉BrO
Molecular Mass
283.20406
Exact Mass
282.06192723
Charge
0
InChI
InChI=1S/C14H19BrO/c1-2-3-9-12-10-14(12,15)13(16)11-7-5-4-6-8-11/h4-8,12-13,16H,2-3,9-10H2,1H3/t12-,13+,14-/m0/s1
InChIKey
HHUABOVBWUINQY-MJBXVCDLSA-N
Canonic Smiles
CCCC[C@H]1C[C@@]1(Br)[C@@H](c1ccccc1)O
Isomeric Smiles
Br[C@]1(C[C@@H]1CCCC)[C@@H](c1ccccc1)O
Calculated Properties
JChem
Acid pKa
13.297795
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.2036605
LogD (pH = 7.4)
4.2036595
Log P
4.2036605
Molar Refractivity
70.2463
Polarizability
27.553923
Polar Surface Area
20.23
Rotatable Bonds
5
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