Molecule

ID:61019

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS
Molecular Mass
181.25474
Exact Mass
181.05613498
Charge
0
InChI
InChI=1S/C9H11NOS/c1-10(2)6-5-8(11)9-4-3-7-12-9/h3-7H,1-2H3/b6-5+
InChIKey
NXYSVZGMDFMOJJ-AATRIKPKSA-N
Canonic Smiles
CN(/C=C/C(=O)c1cccs1)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)c1sccc1
Calculated Properties
JChem
Acid pKa
16.242105
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2194201
LogD (pH = 7.4)
1.7735522
Log P
1.7881026
Molar Refractivity
51.7029
Polarizability
19.151953
Polar Surface Area
20.31
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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