Molecule

ID:91093

General Information
Structure
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)
InChIKey
GDUBTTXVKWIAKV-UHFFFAOYSA-N
Canonic Smiles
CNC(=S)NCc1ccccc1
Isomeric Smiles
N(C(=S)NC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
13.491785
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.6978608
LogD (pH = 7.4)
1.6978605
Log P
1.697861
Molar Refractivity
55.5395
Polarizability
21.592594
Polar Surface Area
24.06
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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