Molecule

ID:101578

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NS
Molecular Mass
165.25534
Exact Mass
165.06122036
Charge
0
InChI
InChI=1S/C9H11NS/c1-7-2-4-8(5-3-7)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)
InChIKey
NDIXABMZJKQGHJ-UHFFFAOYSA-N
Canonic Smiles
NC(=S)Cc1ccc(cc1)C
Isomeric Smiles
C(=S)(Cc1ccc(cc1)C)N
Calculated Properties
JChem
Acid pKa
12.54483
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.2073424
LogD (pH = 7.4)
2.2073452
Log P
2.2073424
Molar Refractivity
52.2199
Polarizability
20.402842
Polar Surface Area
26.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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