Molecule

ID:2682

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉BrN₄O₃S
Molecular Mass
393.21526
Exact Mass
391.95787317
Charge
0
InChI
InChI=1S/C14H9BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7H,(H2,16,21,22)/b19-18+
InChIKey
BWTHJLODYBOEIY-VHEBQXMUSA-N
Canonic Smiles
O=C1N=c2c(=C1/N=N/c1ccc(cc1)S(=O)(=O)N)cc(cc2)Br
Isomeric Smiles
N1=c2ccc(cc2=C(C1=O)/N=N/c1ccc(cc1)S(=O)(=O)N)Br
Calculated Properties
JChem
Acid pKa
10.025273
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.5384564
LogD (pH = 7.4)
1.5375572
Log P
1.5384679
Molar Refractivity
92.9135
Polarizability
33.513287
Polar Surface Area
114.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.21
Solubility (Water)
2.40e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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