Molecule

ID:34015

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₅OS₂
Molecular Mass
333.4318
Exact Mass
333.07180213
Charge
0
InChI
InChI=1S/C14H15N5OS2/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/h1,4-5,8H,2-3,6-7,15H2,(H,18,21)
InChIKey
RJYCSPLKFIUIET-UHFFFAOYSA-N
Canonic Smiles
Nc1c2cccnc2sc1c1nnc(n1CC1CCCO1)S
Isomeric Smiles
c1(c2n(c(nn2)S)CC2OCCC2)sc2c(c1N)cccn2
Calculated Properties
JChem
Acid pKa
7.985815
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.5310258
LogD (pH = 7.4)
1.4364067
Log P
1.5324112
Molar Refractivity
100.5854
Polarizability
34.448006
Polar Surface Area
78.85
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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