Molecule

ID:113796

General Information
Structure
MolImage
Molecular Formula
C₉H₈N₄S
Molecular Mass
204.25162
Exact Mass
204.04696728
Charge
0
InChI
InChI=1S/C9H8N4S/c1-5-2-3-6-7(4-5)14-9-12-11-8(10)13(6)9/h2-4H,1H3,(H2,10,11)
InChIKey
ZKXNKMALIYTLJE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)sc1n2c(N)nn1
Isomeric Smiles
n12c(nnc1N)sc1c2ccc(c1)C
Calculated Properties
JChem
Acid pKa
18.700962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2868648
LogD (pH = 7.4)
1.2868996
Log P
1.2869
Molar Refractivity
69.0553
Polarizability
21.501404
Polar Surface Area
56.21
Rotatable Bonds
0
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
Molecule Details
References
Bioactivity
Navigation
10-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0<sup>2</sup>,<sup>6</sup>]dodeca-1(12),3,5,8,10-pentaen-3-amine|10-methyl-7-thia-2,4,5-triazatricyclo[6.4.0.0<sup>2</sup>,<sup>6</sup>]dodeca-1(12),3,5,8... | Molfinder