Molecule

ID:52439

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-2-10-9(12)11-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,10,11,12)
InChIKey
OROCFDLTBPBLFS-UHFFFAOYSA-N
Canonic Smiles
CCNC(=S)Nc1ccccc1
Isomeric Smiles
N(C(=S)Nc1ccccc1)CC
Calculated Properties
JChem
Acid pKa
9.491724
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.3477216
LogD (pH = 7.4)
2.344437
Log P
2.3477643
Molar Refractivity
57.2339
Polarizability
21.591146
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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