Molecule

ID:30146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₃S
Molecular Mass
267.30422
Exact Mass
267.06776229
Charge
0
InChI
InChI=1S/C11H13N3O3S/c1-15-7-5-4-6(8(16-2)9(7)17-3)10-13-14-11(12)18-10/h4-5H,1-3H3,(H2,12,14)
InChIKey
JQYSIWRMEBVDPW-UHFFFAOYSA-N
Canonic Smiles
COc1c(ccc(c1OC)OC)c1nnc(s1)N
Isomeric Smiles
c1(sc(nn1)N)c1c(c(c(cc1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
14.680637
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.1553679
LogD (pH = 7.4)
1.1553724
Log P
1.1553724
Molar Refractivity
80.0541
Polarizability
26.269836
Polar Surface Area
79.49
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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