Molecule

ID:30665

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂N₄S
Molecular Mass
220.29408
Exact Mass
220.0782674
Charge
0
InChI
InChI=1S/C10H12N4S/c1-2-5-12-10-14-13-9(15-10)8-3-6-11-7-4-8/h3-4,6-7H,2,5H2,1H3,(H,12,14)
InChIKey
DRQIHGAVVDJUGX-UHFFFAOYSA-N
Canonic Smiles
CCCNc1nnc(s1)c1ccncc1
Isomeric Smiles
s1c(nnc1NCCC)c1ccncc1
Calculated Properties
JChem
Acid pKa
14.307139
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.589652
LogD (pH = 7.4)
1.5917217
Log P
1.5917482
Molar Refractivity
73.2736
Polarizability
23.279778
Polar Surface Area
50.7
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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