Molecule

ID:101398

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃S
Molecular Mass
205.27944
Exact Mass
205.06736837
Charge
0
InChI
InChI=1S/C10H11N3S/c1-7-9(6-11)14-10(13-7)8-2-4-12-5-3-8/h2-5H,6,11H2,1H3
InChIKey
HSWRYUZXDMQDGC-UHFFFAOYSA-N
Canonic Smiles
NCc1sc(nc1C)c1ccncc1
Isomeric Smiles
n1c(sc(c1C)CN)c1ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.9314477
LogD (pH = 7.4)
-0.37689656
Log P
0.82871443
Molar Refractivity
67.0601
Polarizability
22.605484
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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