Molecule

ID:44472

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NOS₂
Molecular Mass
213.31974
Exact Mass
213.02820598
Charge
0
InChI
InChI=1S/C9H11NOS2/c11-7-8-1-2-9(13-8)10-3-5-12-6-4-10/h1-2,7H,3-6H2
InChIKey
MFVVVXGBDVAGDN-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(s1)N1CCSCC1
Isomeric Smiles
c1(sc(cc1)C=O)N1CCSCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.233828
LogD (pH = 7.4)
2.233828
Log P
2.233828
Molar Refractivity
58.4805
Polarizability
21.740438
Polar Surface Area
20.31
Rotatable Bonds
2
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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