Molecule

ID:52120

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-2-7-3-5-8(6-4-7)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)
InChIKey
NTABUDGUFJFVNZ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)NC(=S)N
Isomeric Smiles
N(C(=S)N)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
9.63156
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
2.7252398
LogD (pH = 7.4)
2.7228568
Log P
2.7252703
Molar Refractivity
57.2308
Polarizability
21.508753
Polar Surface Area
38.05
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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