Molecule

ID:77299

General Information
Structure
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Molecular Formula
C₉H₉NOS
Molecular Mass
179.23886
Exact Mass
179.04048491
Charge
0
InChI
InChI=1S/C9H9NOS/c12-9-10-8(6-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,12)/t8-/m1/s1
InChIKey
LVIJIGQKFDZTNC-MRVPVSSYSA-N
Canonic Smiles
S=C1OC[C@@H](N1)c1ccccc1
Isomeric Smiles
N1C(=S)OC[C@@H]1c1ccccc1
Calculated Properties
JChem
Acid pKa
8.587312
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.314949
LogD (pH = 7.4)
2.2911336
Log P
2.3152637
Molar Refractivity
51.2909
Polarizability
20.409678
Polar Surface Area
21.26
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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