Molecule

ID:1505

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈Br₂N₂O
Molecular Mass
426.14562
Exact Mass
423.97858721
Charge
0
InChI
InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
InChIKey
XUBJEDZHBUPBKL-ZDUSSCGKSA-N
Canonic Smiles
CN(C[C@@H](Cn1c2ccc(cc2c2c1ccc(c2)Br)Br)O)C
Isomeric Smiles
c1(ccc2n(c3c(c2c1)cc(cc3)Br)C[C@@H](O)CN(C)C)Br
Calculated Properties
JChem
Acid pKa
14.425322
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.996491
LogD (pH = 7.4)
2.5453162
Log P
4.2403765
Molar Refractivity
97.5961
Polarizability
39.690147
Polar Surface Area
28.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.17
LOG S
-4.42
Solubility (Water)
1.62e-02 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