Molecule

ID:5837

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrN₃O₃S
Molecular Mass
372.23756
Exact Mass
370.99392432
Charge
0
InChI
InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)
InChIKey
FEPUPYVRZUWCQB-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1[nH]c2c(c1S(=O)(=O)N1CCCC1)cc(cc2)Br
Isomeric Smiles
Brc1cc2c(cc1)[nH]c(C(=O)N)c2S(=O)(=O)N1CCCC1
Calculated Properties
JChem
Acid pKa
9.720183
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0705593
LogD (pH = 7.4)
1.068765
Log P
1.0705823
Molar Refractivity
83.2155
Polarizability
33.163967
Polar Surface Area
96.26
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.07
LOG S
-3.77
Solubility (Water)
6.28e-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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