Molecule

ID:4089

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄OS
Molecular Mass
298.36286
Exact Mass
298.08883209
Charge
0
InChI
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)
InChIKey
JJDRRZFRTKZLFT-UHFFFAOYSA-N
Canonic Smiles
Oc1cccc(c1)Nc1nccc(n1)c1sc(nc1C)C
Isomeric Smiles
Oc1cc(ccc1)Nc1nccc(n1)c1c(C)nc(s1)C
Calculated Properties
JChem
Acid pKa
9.630307
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.8072128
LogD (pH = 7.4)
2.8053498
Log P
2.8078914
Molar Refractivity
81.9243
Polarizability
32.12753
Polar Surface Area
70.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.25
LOG S
-4.28
Solubility (Water)
1.58e-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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