Molecule

ID:52147

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂N₂S
Molecular Mass
180.26998
Exact Mass
180.07211939
Charge
0
InChI
InChI=1S/C9H12N2S/c1-7-2-4-8(5-3-7)6-11-9(10)12/h2-5H,6H2,1H3,(H3,10,11,12)
InChIKey
UNZSYIMZOJHWNX-UHFFFAOYSA-N
Canonic Smiles
NC(=S)NCc1ccc(cc1)C
Isomeric Smiles
N(C(=S)N)Cc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
13.052276
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
1.9876051
LogD (pH = 7.4)
1.9876043
Log P
1.9876063
Molar Refractivity
55.684
Polarizability
21.511395
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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