Molecule

ID:13888

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-8(2)17-12-13-9-5-3-4-6-10(9)14(12)7-11(15)16/h3-6,8H,7H2,1-2H3,(H,15,16)
InChIKey
XQRVKCLCVBIXGE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(SC(C)C)nc2c1cccc2
Isomeric Smiles
c12n(c(nc1cccc2)SC(C)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5622878
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.396004
LogD (pH = 7.4)
-0.26216567
Log P
2.2114158
Molar Refractivity
67.4478
Polarizability
27.424858
Polar Surface Area
55.12
Rotatable Bonds
4
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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