Molecule

ID:3782

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₄S
Molecular Mass
268.33688
Exact Mass
268.0782674
Charge
0
InChI
InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
InChIKey
BUFDQCGCADQQQY-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(N)c2c(n1)cccc2Sc1ccccc1
Isomeric Smiles
c12c(c(nc(n1)N)N)c(ccc2)Sc1ccccc1
Calculated Properties
JChem
Acid pKa
16.669382
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.1817665
LogD (pH = 7.4)
3.1686397
Log P
3.2292037
Molar Refractivity
81.1449
Polarizability
30.983952
Polar Surface Area
77.82
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.74
LOG S
-4.07
Solubility (Water)
2.30e-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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