Molecule

ID:71164

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₄N₂O₃S₂
Molecular Mass
394.46676
Exact Mass
394.04458432
Charge
0
InChI
InChI=1S/C20H14N2O3S2/c1-25-13-8-6-12(7-9-13)22-19(24)18(27-20(22)26)10-17(23)15-11-21-16-5-3-2-4-14(15)16/h2-11,21H,1H3/b18-10+
InChIKey
HIQMJDIXAQPFCI-VCHYOVAHSA-N
Canonic Smiles
COc1ccc(cc1)N1C(=S)S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C1=O
Isomeric Smiles
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
12.10544
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.139792
LogD (pH = 7.4)
4.1397843
Log P
4.1397924
Molar Refractivity
111.8001
Polarizability
43.700157
Polar Surface Area
62.4
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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