Molecule

ID:4711

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₄O₂S
Molecular Mass
324.35708
Exact Mass
324.06809664
Charge
0
InChI
InChI=1S/C16H12N4O2S/c1-21-12-5-3-11(4-6-12)20-9-17-13-7-2-10(8-14(13)20)15-18-19-16(23)22-15/h2-9H,1H3,(H,19,23)
InChIKey
QBVJMUOTMRYUKR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)n1cnc2c1cc(cc2)c1n[nH]c(=S)o1
Isomeric Smiles
c1cc(ccc1OC)n1cnc2ccc(c3n[nH]c(=S)o3)cc12
Calculated Properties
JChem
Acid pKa
6.4747977
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9459472
LogD (pH = 7.4)
2.311303
Log P
2.9347334
Molar Refractivity
100.2445
Polarizability
36.39866
Polar Surface Area
60.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.51
LOG S
-4.22
Solubility (Water)
1.96e-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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