Molecule

ID:116100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-7-4-5-9-11(8(7)2)13-12(17-9)14(3)6-10(15)16/h4-5H,6H2,1-3H3,(H,15,16)
InChIKey
TUFJRIYLHWIFLI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(c1sc2c(n1)c(C)c(cc2)C)C
Isomeric Smiles
c1(nc2c(s1)ccc(c2C)C)N(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.7867126
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5778742
LogD (pH = 7.4)
0.80774385
Log P
3.253776
Molar Refractivity
67.1976
Polarizability
26.312057
Polar Surface Area
53.43
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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