Molecule
ID:74572
General Information
Molecular Formula
C₁₅H₁₂N₂OS₂
Molecular Mass
300.39858
Exact Mass
300.03910501
Charge
0
InChI
InChI=1S/C15H12N2OS2/c1-2-7-17-14(18)13(20-15(17)19)8-10-9-16-12-6-4-3-5-11(10)12/h2-6,8-9,16H,1,7H2
InChIKey
HXSMOJUQQNQUTI-UHFFFAOYSA-N
Canonic Smiles
C=CCN1C(=S)S/C(=C\c2c[nH]c3c2cccc3)/C1=O
Isomeric Smiles
N1(C(=S)S/C(=C\c2c[nH]c3ccccc23)/C1=O)CC=C
Calculated Properties
JChem
Acid pKa
15.863399
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7935164
LogD (pH = 7.4)
3.7935164
Log P
3.7935164
Molar Refractivity
89.3578
Polarizability
35.093327
Polar Surface Area
36.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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