Molecule

ID:76789

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₈O₃S
Molecular Mass
372.36188
Exact Mass
372.07530728
Charge
0
InChI
InChI=1S/C14H12N8O3S/c1-24-13(23)10-9(22(21-18-10)12-11(15)19-25-20-12)6-26-14-16-7-4-2-3-5-8(7)17-14/h2-5H,6H2,1H3,(H2,15,19)(H,16,17)
InChIKey
WLVKIBVLYJELMN-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nnn(c1CSc1nc2c([nH]1)cccc2)c1nonc1N
Isomeric Smiles
n1c(n2c(c(nn2)C(=O)OC)CSc2nc3c(cccc3)[nH]2)c(no1)N
Calculated Properties
JChem
Acid pKa
10.419529
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
1.7789922
LogD (pH = 7.4)
1.7992305
Log P
1.7998643
Molar Refractivity
95.964
Polarizability
35.481182
Polar Surface Area
150.63
Rotatable Bonds
6
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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