Molecule

ID:119813

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂S
Molecular Mass
250.31676
Exact Mass
250.0775987
Charge
0
InChI
InChI=1S/C12H14N2O2S/c1-17-7-6-10-12(16)13-9-5-3-2-4-8(9)11(15)14-10/h2-5,10H,6-7H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKey
CAUGDXQJTRCWPS-JTQLQIEISA-N
Canonic Smiles
CSCC[C@@H]1NC(=O)c2c(NC1=O)cccc2
Isomeric Smiles
C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCSC
Calculated Properties
JChem
Acid pKa
12.031729
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.856794
LogD (pH = 7.4)
1.8567846
Log P
1.8567942
Molar Refractivity
69.9196
Polarizability
25.911488
Polar Surface Area
58.2
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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