Molecule

ID:36696

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀N₆S
Molecular Mass
222.2702
Exact Mass
222.06876535
Charge
0
InChI
InChI=1S/C8H10N6S/c9-5-4(2-1-3-11-5)6-12-7(10)14-8(15)13-6/h1-3,6H,(H2,9,11)(H4,10,12,13,14,15)
InChIKey
YOZXKMHLSWWJAG-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(=NC(N1)c1cccnc1N)N
Isomeric Smiles
N1=C(N=C(NC1c1c(nccc1)N)S)N
Calculated Properties
JChem
Acid pKa
2.102458
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.893826
LogD (pH = 7.4)
0.93452287
Log P
0.9350469
Molar Refractivity
60.2447
Polarizability
22.202354
Polar Surface Area
101.68
Rotatable Bonds
1
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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