Molecule

ID:288

General Information
Structure
Loading...
Molecular Formula
C₁₆H₁₉BrN₂
Molecular Mass
319.23946
Exact Mass
318.07316062
Charge
0
InChI
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1
InChIKey
ZDIGNSYAACHWNL-HNNXBMFYSA-N
Canonic Smiles
CN(CC[C@H](c1ccccn1)c1ccc(cc1)Br)C
Isomeric Smiles
Brc1ccc([C@H](CCN(C)C)c2ncccc2)cc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.36835155
LogD (pH = 7.4)
1.683695
Log P
3.7496588
Molar Refractivity
83.6683
Polarizability
32.339294
Polar Surface Area
16.13
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.63
LOG S
-4.4
Solubility (Water)
1.27e-02 g/l
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
Loading...
References
Loading...
Bioactivity
Loading...