Molecule

ID:84536

General Information
Structure
MolImage
Molecular Formula
C₇H₇NOS
Molecular Mass
153.20158
Exact Mass
153.02483485
Charge
0
InChI
InChI=1S/C7H7NOS/c9-6-8-4-3-7-2-1-5-10-7/h1-2,5H,3-4H2
InChIKey
KAJZMNLREUEZSH-UHFFFAOYSA-N
Canonic Smiles
O=C=NCCc1cccs1
Isomeric Smiles
s1c(ccc1)CCN=C=O
Calculated Properties
JChem
Acid pKa
19.62494
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.8833961
LogD (pH = 7.4)
1.8833961
Log P
1.8833961
Molar Refractivity
39.7061
Polarizability
14.950627
Polar Surface Area
29.43
Rotatable Bonds
3
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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