Molecule

ID:37361

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂OS₂
Molecular Mass
264.36648
Exact Mass
264.03910501
Charge
0
InChI
InChI=1S/C12H12N2OS2/c1-14(2)9-5-3-8(4-6-9)7-10-11(15)13-12(16)17-10/h3-7H,1-2H3,(H,13,15,16)/b10-7+
InChIKey
JJRVRELEASDUMY-JXMROGBWSA-N
Canonic Smiles
CN(c1ccc(cc1)/C=C\1/SC(=NC1=O)S)C
Isomeric Smiles
C\1(=C/c2ccc(cc2)N(C)C)/C(=O)N=C(S1)S
Calculated Properties
JChem
Acid pKa
5.9355145
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6829906
LogD (pH = 7.4)
1.8504798
Log P
2.6852417
Molar Refractivity
77.0983
Polarizability
28.607763
Polar Surface Area
32.67
Rotatable Bonds
2
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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