Molecule

ID:28165

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-3-10(11(15)16)17-12-13-8-6-4-5-7-9(8)14(12)2/h4-7,10H,3H2,1-2H3,(H,15,16)
InChIKey
VFZXCSXXRQFFRQ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1nc2c(n1C)cccc2
Isomeric Smiles
c1(nc2c(n1C)cccc2)SC(C(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.614456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6748873
LogD (pH = 7.4)
-0.0033717924
Log P
2.4501607
Molar Refractivity
67.3475
Polarizability
27.346926
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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