Molecule
ID:21892
General Information
Molecular Formula
C₁₁H₁₅BrO
Molecular Mass
243.1402
Exact Mass
242.0306271
Charge
0
InChI
InChI=1S/C11H15BrO/c1-4-11(2,3)8-5-6-10(13)9(12)7-8/h5-7,13H,4H2,1-3H3
InChIKey
LTEAOSLAFBPTDU-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(c(c1)Br)O)(C)C
Isomeric Smiles
c1(cc(c(cc1)O)Br)C(CC)(C)C
Calculated Properties
JChem
Acid pKa
8.385159
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4274964
LogD (pH = 7.4)
4.385583
Log P
4.428058
Molar Refractivity
58.9286
Polarizability
22.793606
Polar Surface Area
20.23
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...