Molecule

ID:79222

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇BrN₄OS
Molecular Mass
369.27998
Exact Mass
368.03064418
Charge
0
InChI
InChI=1S/C14H17N4OS.BrH/c1-11-16-18(14(20-11)15-10-17(2)3)9-13(19)12-7-5-4-6-8-12;/h4-8,10H,9H2,1-3H3;1H/q+1;/p-1
InChIKey
KFQCPFOZOPUEBB-UHFFFAOYSA-M
Canonic Smiles
CN(/C=N/c1sc(n[n+]1CC(=O)c1ccccc1)C)C.[Br-]
Isomeric Smiles
[n+]1(c(sc(n1)C)/N=C/N(C)C)CC(=O)c1ccccc1.[Br-]
Calculated Properties
JChem
Acid pKa
13.591459
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-1.0585309
LogD (pH = 7.4)
-1.0523943
Log P
-1.0523151
Molar Refractivity
103.2795
Polarizability
30.014128
Polar Surface Area
49.44
Rotatable Bonds
4
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