Molecule

ID:37388

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₃S₂
Molecular Mass
294.3494
Exact Mass
294.01328419
Charge
0
InChI
InChI=1S/C12H10N2O3S2/c13-10(15)6-17-8-3-1-7(2-4-8)5-9-11(16)14-12(18)19-9/h1-5H,6H2,(H2,13,15)(H,14,16,18)/b9-5+
InChIKey
ZKWSMSDQCHYGBL-WEVVVXLNSA-N
Canonic Smiles
NC(=O)COc1ccc(cc1)/C=C\1/SC(=NC1=O)S
Isomeric Smiles
C\1(=C/c2ccc(cc2)OCC(=O)N)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.7910438
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.0805974
LogD (pH = 7.4)
0.21855703
Log P
1.2443435
Molar Refractivity
77.0397
Polarizability
29.386707
Polar Surface Area
81.75
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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