Molecule

ID:51177

General Information
Structure
Molecular Formula
C₁₂H₁₃NOS
Molecular Mass
219.30272
Exact Mass
219.07178504
Charge
0
InChI
InChI=1S/C12H13NOS/c14-11-8-15-12(13-11)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-8H2,(H,13,14)
InChIKey
OMHBHFDVHZBHJP-UHFFFAOYSA-N
Canonic Smiles
O=C1CSC2(N1)CCc1c(C2)cccc1
Isomeric Smiles
C12(NC(=O)CS1)Cc1c(CC2)cccc1
Calculated Properties
JChem
Acid pKa
11.5892935
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.9244769
LogD (pH = 7.4)
1.9244523
Log P
1.9244771
Molar Refractivity
62.3656
Polarizability
24.194557
Polar Surface Area
29.1
Rotatable Bonds
0
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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