Molecule

ID:34014

General Information
Structure
Molecular Formula
C₁₄H₁₁N₅OS₂
Molecular Mass
329.40004
Exact Mass
329.040502
Charge
0
InChI
InChI=1S/C14H11N5OS2/c15-10-9-4-1-5-16-13(9)22-11(10)12-17-18-14(21)19(12)7-8-3-2-6-20-8/h1-6H,7,15H2,(H,18,21)
InChIKey
MYJGGCDDBQHLDU-UHFFFAOYSA-N
Canonic Smiles
Sc1nnc(n1Cc1ccco1)c1sc2c(c1N)cccn2
Isomeric Smiles
c1(c2n(c(nn2)S)Cc2occc2)sc2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
7.6688714
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8956975
LogD (pH = 7.4)
1.7201405
Log P
1.8985419
Molar Refractivity
99.3342
Polarizability
33.57884
Polar Surface Area
82.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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