Molecule

ID:85997

General Information
Structure
Molecular Formula
C₁₄H₁₁N₃OS₂
Molecular Mass
301.38664
Exact Mass
301.03435399
Charge
0
InChI
InChI=1S/C14H11N3OS2/c18-17-8-2-1-3-13(17)19-9-11-4-6-12(7-5-11)14-15-10-16-20-14/h1-8,10H,9H2
InChIKey
GKKWGFUFDXOBBF-UHFFFAOYSA-N
Canonic Smiles
[O-][n+]1ccccc1SCc1ccc(cc1)c1ncns1
Isomeric Smiles
[n+]1(ccccc1SCc1ccc(cc1)c1ncns1)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7357728
LogD (pH = 7.4)
2.7357757
Log P
2.7357757
Molar Refractivity
94.3564
Polarizability
31.588577
Polar Surface Area
51.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
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
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References
Bioactivity
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