Molecule

ID:2327

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄OS
Molecular Mass
264.34664
Exact Mass
264.10448215
Charge
0
InChI
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKey
RSKNEWMEOVQZII-UHFFFAOYSA-N
Canonic Smiles
CCCSCc1cc(N)cc2c1nc(N)[nH]c2=O
Isomeric Smiles
C(CC)SCc1c2nc([nH]c(=O)c2cc(N)c1)N
Calculated Properties
JChem
Acid pKa
11.396454
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.8164568
LogD (pH = 7.4)
1.3043686
Log P
1.3147169
Molar Refractivity
77.7064
Polarizability
27.690659
Polar Surface Area
93.5
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.34
LOG S
-2.78
Solubility (Water)
4.35e-01 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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