Molecule

ID:27924

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄S
Molecular Mass
222.30996
Exact Mass
222.09391747
Charge
0
InChI
InChI=1S/C10H14N4S/c1-3-14-9(11-12-10(14)15)7-8-5-4-6-13(8)2/h4-6H,3,7H2,1-2H3,(H,12,15)
InChIKey
AWANLDJFCKPQRQ-UHFFFAOYSA-N
Canonic Smiles
CCn1c(nnc1S)Cc1cccn1C
Isomeric Smiles
n1(c(nnc1S)Cc1n(ccc1)C)CC
Calculated Properties
JChem
Acid pKa
8.006261
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4317547
LogD (pH = 7.4)
1.3411677
Log P
1.4332312
Molar Refractivity
65.053
Polarizability
23.757236
Polar Surface Area
35.64
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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