Molecule

ID:5535

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₄O₂S
Molecular Mass
304.36744
Exact Mass
304.09939677
Charge
0
InChI
InChI=1S/C14H16N4O2S/c1-14(2,3)12(20)17-9-5-4-6-15-10(9)11(19)18-13-16-7-8-21-13/h4-8H,1-3H3,(H,17,20)(H,16,18,19)
InChIKey
CAVCWRXFMNCBCM-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1cccnc1C(=O)Nc1nccs1
Isomeric Smiles
s1ccnc1NC(=O)c1ncccc1NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
8.253483
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6128685
LogD (pH = 7.4)
2.559666
Log P
2.613598
Molar Refractivity
82.3097
Polarizability
30.294834
Polar Surface Area
83.98
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.81
LOG S
-4.2
Solubility (Water)
1.92e-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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