Molecule
ID:12707
General Information
Molecular Formula
C₇H₉NOS
Molecular Mass
155.21746
Exact Mass
155.04048491
Charge
0
InChI
InChI=1S/C7H9NOS/c1-2-6(9-4-1)7-8-3-5-10-7/h1-2,4,7-8H,3,5H2
InChIKey
HXQNTXBXKKMEFR-UHFFFAOYSA-N
Canonic Smiles
C1CSC(N1)c1ccco1
Isomeric Smiles
c1cc(oc1)C1SCCN1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.10000498
LogD (pH = 7.4)
1.0664537
Log P
1.1505247
Molar Refractivity
41.8324
Polarizability
16.579123
Polar Surface Area
25.17
Rotatable Bonds
1
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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