Molecule

ID:16111

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-7(8-5-3-2-4-6-8)9-12-13-10(11)14-9/h2-7H,1H3,(H2,11,13)
InChIKey
KFYSQDMAJLTMTR-UHFFFAOYSA-N
Canonic Smiles
Nc1nnc(s1)C(c1ccccc1)C
Isomeric Smiles
s1c(nnc1N)C(c1ccccc1)C
Calculated Properties
JChem
Acid pKa
14.836081
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1039941
LogD (pH = 7.4)
2.1040065
Log P
2.1040068
Molar Refractivity
59.3
Polarizability
21.568748
Polar Surface Area
51.8
Rotatable Bonds
2
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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