Molecule

ID:4165

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrN₆O₃S
Molecular Mass
449.28182
Exact Mass
447.99532131
Charge
0
InChI
InChI=1S/C16H13BrN6O3S/c17-15-7-13(3-6-16(15)26-27(19,24)25)9-23(22-10-20-21-11-22)14-4-1-12(8-18)2-5-14/h1-7,10-11H,9H2,(H2,19,24,25)
InChIKey
GHDKYBCUDPSXGJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N(n1cnnc1)Cc1ccc(c(c1)Br)OS(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(Oc1ccc(cc1Br)CN(c1ccc(C#N)cc1)n1cnnc1)N
Calculated Properties
JChem
Acid pKa
10.204819
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.3697925
LogD (pH = 7.4)
1.3692837
Log P
1.3698874
Molar Refractivity
115.5907
Polarizability
39.199333
Polar Surface Area
127.13
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.21
LOG S
-3.49
Solubility (Water)
1.44e-01 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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