Molecule

ID:35128

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₂S₂
Molecular Mass
330.42456
Exact Mass
330.0496697
Charge
0
InChI
InChI=1S/C16H14N2O2S2/c1-2-20-15(19)13-14(17)18(16(21)22-13)12-9-5-7-10-6-3-4-8-11(10)12/h3-9H,2,17H2,1H3
InChIKey
KAJXFVMBPNLMQC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(=S)n(c1N)c1cccc2c1cccc2
Isomeric Smiles
n1(c(c(sc1=S)C(=O)OCC)N)c1c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.066157
LogD (pH = 7.4)
4.066158
Log P
4.066158
Molar Refractivity
103.7125
Polarizability
37.51757
Polar Surface Area
55.56
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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