Molecule

ID:5393

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉BrO₂
Molecular Mass
335.23556
Exact Mass
334.05684185
Charge
0
InChI
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1
InChIKey
FTEBGBCQCYMDPH-KRWDZBQOSA-N
Canonic Smiles
CCCC[C@]12CCC(=O)C(=C2c2c(C1)cc(cc2)O)Br
Isomeric Smiles
[C@]12(CCC(=O)C(=C1c1ccc(O)cc1C2)Br)CCCC
Calculated Properties
JChem
Acid pKa
8.933884
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.7777514
LogD (pH = 7.4)
4.7654653
Log P
4.77791
Molar Refractivity
84.7726
Polarizability
32.20252
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
5.1
LOG S
-4.68
Solubility (Water)
7.06e-03 g/l
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
References
Bioactivity
Navigation