Molecule

ID:80149

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₅BrN₂O
Molecular Mass
391.2606
Exact Mass
390.03677511
Charge
0
InChI
InChI=1S/C21H15N2O.BrH/c22-12-15-4-3-9-23(13-15)14-21(24)17-7-8-20-18(11-17)10-16-5-1-2-6-19(16)20;/h1-9,11,13H,10,14H2;1H/q+1;/p-1
InChIKey
VTJMDFRJVFRLKK-UHFFFAOYSA-M
Canonic Smiles
N#Cc1ccc[n+](c1)CC(=O)c1ccc2c(c1)Cc1c2cccc1.[Br-]
Isomeric Smiles
[n+]1(cccc(c1)C#N)CC(=O)c1cc2c(cc1)c1ccccc1C2.[Br-]
Calculated Properties
JChem
Acid pKa
14.893888
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.33370286
LogD (pH = 7.4)
-0.33370286
Log P
-0.33370286
Molar Refractivity
94.4952
Polarizability
36.868176
Polar Surface Area
44.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation