Molecule

ID:101489

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-12-8-10-2-3-11(14-10)9-4-6-13-7-5-9/h2-7,12H,8H2,1H3
InChIKey
JSAZQLBHWDPNPA-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(s1)c1ccncc1
Isomeric Smiles
c1(sc(cc1)CNC)c1ccncc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2981718
LogD (pH = 7.4)
-0.06445685
Log P
1.870735
Molar Refractivity
58.9593
Polarizability
24.279686
Polar Surface Area
24.92
Rotatable Bonds
3
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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