Molecule

ID:27921

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄S
Molecular Mass
206.2675
Exact Mass
206.06261734
Charge
0
InChI
InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-5-3-4-6-10-7/h3-6H,2H2,1H3,(H,12,14)
InChIKey
YUPBGDLTPFQSKW-UHFFFAOYSA-N
Canonic Smiles
CCn1c(S)nnc1c1ccccn1
Isomeric Smiles
n1(c(nnc1S)c1ncccc1)CC
Calculated Properties
JChem
Acid pKa
7.8012285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4431107
LogD (pH = 7.4)
1.306436
Log P
1.4452134
Molar Refractivity
68.9301
Polarizability
22.31256
Polar Surface Area
43.6
Rotatable Bonds
2
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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