Molecule

ID:71153

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₆N₂O₂S₂
Molecular Mass
392.49394
Exact Mass
392.06531976
Charge
0
InChI
InChI=1S/C21H16N2O2S2/c1-12-7-8-14(9-13(12)2)23-20(25)19(27-21(23)26)10-18(24)16-11-22-17-6-4-3-5-15(16)17/h3-11,22H,1-2H3/b19-10+
InChIKey
ZZYOCYAEBAEKMV-VXLYETTFSA-N
Canonic Smiles
S=C1S/C(=C/C(=O)c2c[nH]c3c2cccc3)/C(=O)N1c1ccc(c(c1)C)C
Isomeric Smiles
S1C(=S)N(C(=O)/C/1=C\C(=O)c1c[nH]c2c1cccc2)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
12.104367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.324306
LogD (pH = 7.4)
5.3242984
Log P
5.3243065
Molar Refractivity
115.4193
Polarizability
44.73621
Polar Surface Area
53.17
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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