Molecule

ID:57719

General Information
Structure
Molecular Formula
C₈H₇NOS
Molecular Mass
165.21228
Exact Mass
165.02483485
Charge
0
InChI
InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(11)10-7/h2-4H,1H3,(H,9,11)
InChIKey
SSWZUOXLFTXIEZ-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)nc(o2)S
Isomeric Smiles
n1c(oc2c1cc(cc2)C)S
Calculated Properties
JChem
Acid pKa
7.3381066
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.60472
LogD (pH = 7.4)
2.2960403
Log P
2.610744
Molar Refractivity
45.2474
Polarizability
18.673141
Polar Surface Area
26.03
Rotatable Bonds
0
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
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Molecule Details
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References
Bioactivity
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