Molecule

ID:104696

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄OS
Molecular Mass
236.29348
Exact Mass
236.07318202
Charge
0
InChI
InChI=1S/C10H12N4OS/c1-7(15)13-9-4-2-8(3-5-9)6-12-14-10(11)16/h2-6H,1H3,(H,13,15)(H3,11,14,16)
InChIKey
SRVJKTDHMYAMHA-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N
Isomeric Smiles
CC(=O)Nc1ccc(cc1)/C=N/NC(=S)N
Calculated Properties
JChem
Acid pKa
11.707653
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
0.90257245
LogD (pH = 7.4)
0.90298504
Log P
0.90299475
Molar Refractivity
69.0956
Polarizability
25.316633
Polar Surface Area
79.51
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
No Data Available
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Molecule Details
References
Bioactivity
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