Molecule

ID:28124

General Information
Structure
Molecular Formula
C₁₈H₁₆N₄O₃S
Molecular Mass
368.40964
Exact Mass
368.09431139
Charge
0
InChI
InChI=1S/C18H16N4O3S/c23-16(24)12-26-18-20-19-17-21(10-11-25-13-6-2-1-3-7-13)14-8-4-5-9-15(14)22(17)18/h1-9H,10-12H2,(H,23,24)
InChIKey
ZUFLRKYXKXHEMS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nnc2n1c1ccccc1n2CCOc1ccccc1
Isomeric Smiles
c12n(c(nn2)SCC(=O)O)c2c(n1CCOc1ccccc1)cccc2
Calculated Properties
JChem
Acid pKa
3.78645
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.99494565
LogD (pH = 7.4)
-0.6320907
Log P
2.7139
Molar Refractivity
111.5935
Polarizability
38.759243
Polar Surface Area
81.65
Rotatable Bonds
7
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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