Molecule

ID:5820

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₃S
Molecular Mass
181.25804
Exact Mass
181.06736837
Charge
0
InChI
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
InChIKey
ONZWAEXRMZGFAN-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2CCSCc2c(n1)C
Isomeric Smiles
Nc1nc(C)c2c(n1)CCSC2
Calculated Properties
JChem
Acid pKa
16.920637
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.77221435
LogD (pH = 7.4)
0.8665787
Log P
0.8679285
Molar Refractivity
52.2367
Polarizability
19.221502
Polar Surface Area
51.8
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.04
LOG S
-1.61
Solubility (Water)
4.41e+00 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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