Molecule

ID:3632

General Information
Structure
Molecular Formula
C₁₂H₁₉N₃O₃S₂
Molecular Mass
317.42756
Exact Mass
317.08678348
Charge
0
InChI
InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKey
XLYYIFIRODREFK-UHFFFAOYSA-N
Canonic Smiles
SCNCCCCNC(=O)c1ccc(cc1)S(=O)(=O)N
Isomeric Smiles
c1(ccc(cc1)S(=O)(=O)N)C(=O)NCCCCNCS
Calculated Properties
JChem
Acid pKa
9.478334
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.275974
LogD (pH = 7.4)
-0.5450347
Log P
0.011948111
Molar Refractivity
81.841
Polarizability
32.26836
Polar Surface Area
101.29
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.85
LOG S
-3.72
Solubility (Water)
6.04e-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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