Molecule
ID:83676
General Information
Molecular Formula
C₂₄H₃₀Br₂O₄
Molecular Mass
542.3006
Exact Mass
540.05108344
Charge
0
InChI
InChI=1S/C24H30Br2O4/c1-13-12-23(3)19(9-10-24(23,30-14(2)27)21(28)22(25)26)18-7-5-15-11-16(29-4)6-8-17(15)20(13)18/h6,8,11,13,18-20,22H,5,7,9-10,12H2,1-4H3/t13?,18?,19?,20?,23?,24-/m0/s1
InChIKey
CQPHZFNOXSLULF-MIWMFHQQSA-N
Canonic Smiles
COc1ccc2c(c1)CCC1C2C(C)CC2(C1CC[C@]2(OC(=O)C)C(=O)C(Br)Br)C
Isomeric Smiles
O([C@]1(C2(C(C3CCc4c(ccc(c4)OC)C3C(C2)C)CC1)C)C(=O)C(Br)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
14.290235
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.448127
LogD (pH = 7.4)
5.448127
Log P
5.448127
Molar Refractivity
123.3716
Polarizability
48.13943
Polar Surface Area
52.6
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...