Molecule
ID:85471
General Information
Molecular Formula
C₁₀H₁₄N₂S
Molecular Mass
194.29656
Exact Mass
194.08776946
Charge
0
InChI
InChI=1S/C10H14N2S/c1-2-3-8-4-6-9(7-5-8)12-10(11)13/h4-7H,2-3H2,1H3,(H3,11,12,13)
InChIKey
CCWKBXNBOGLFHK-UHFFFAOYSA-N
Canonic Smiles
CCCc1ccc(cc1)NC(=S)N
Isomeric Smiles
N(c1ccc(cc1)CCC)C(=S)N
Calculated Properties
JChem
Acid pKa
9.630692
H Acceptors
0
H Donor
2
LogD (pH = 5.5)
3.1698084
LogD (pH = 7.4)
3.1674206
Log P
3.169839
Molar Refractivity
61.8318
Polarizability
23.355246
Polar Surface Area
38.05
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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