Molecule

ID:3852

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆N₄OS
Molecular Mass
312.38944
Exact Mass
312.10448215
Charge
0
InChI
InChI=1S/C16H16N4OS/c17-8-10-6-11(9-22-12-4-2-1-3-5-12)14-13(7-10)15(21)20-16(18)19-14/h1-7H,8-9,17H2,(H3,18,19,20,21)
InChIKey
CBFXRTSHUMEYKQ-UHFFFAOYSA-N
Canonic Smiles
NCc1cc(CSc2ccccc2)c2c(c1)c(=O)[nH]c(n2)N
Isomeric Smiles
C(N)c1cc(c2nc(N)[nH]c(=O)c2c1)CSc1ccccc1
Calculated Properties
JChem
Acid pKa
11.392187
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2539543
LogD (pH = 7.4)
0.07290603
Log P
1.8717424
Molar Refractivity
92.0828
Polarizability
33.95317
Polar Surface Area
93.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.64
LOG S
-3.83
Solubility (Water)
4.62e-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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