Molecule

ID:4657

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂S
Molecular Mass
279.35798
Exact Mass
279.1041478
Charge
0
InChI
InChI=1S/C13H17N3O2S/c1-3-4-5-6-7-10-8-9-11(18-10)12(17)15-16-13(19)14-2/h8-9H,3-5H2,1-2H3,(H,15,17)(H2,14,16,19)
InChIKey
CUKZXTKQBXLMDO-UHFFFAOYSA-N
Canonic Smiles
CCCCC#Cc1ccc(o1)C(=O)NNC(=S)NC
Isomeric Smiles
c1(C(=O)NNC(=S)NC)ccc(C#CCCCC)o1
Calculated Properties
JChem
Acid pKa
11.80226
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
2.3156557
LogD (pH = 7.4)
2.3156407
Log P
2.315656
Molar Refractivity
76.3111
Polarizability
29.381899
Polar Surface Area
66.3
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.68
LOG S
-4.07
Solubility (Water)
2.37e-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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