Molecule

ID:36672

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄S
Molecular Mass
220.29408
Exact Mass
220.0782674
Charge
0
InChI
InChI=1S/C10H12N4S/c1-6-2-4-7(5-3-6)8-12-9(11)14-10(15)13-8/h2-5,8H,1H3,(H4,11,12,13,14,15)
InChIKey
XZLHDMUUSXXMPW-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C1NC(=NC(=N1)N)S
Isomeric Smiles
N1=C(N=C(NC1c1ccc(cc1)C)S)N
Calculated Properties
JChem
Acid pKa
2.5716565
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.9001186
LogD (pH = 7.4)
2.9006245
Log P
2.9006288
Molar Refractivity
62.4289
Polarizability
23.6917
Polar Surface Area
62.77
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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