Molecule

ID:44398

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂S
Molecular Mass
285.32104
Exact Mass
285.05719761
Charge
0
InChI
InChI=1S/C14H11N3O2S/c1-19-14(18)12-11(15)8-5-6-10(17-13(8)20-12)9-4-2-3-7-16-9/h2-7H,15H2,1H3
InChIKey
NBIQVWKEBRDVSQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc2c(c1N)ccc(n2)c1ccccn1
Isomeric Smiles
c1(sc2c(c1N)ccc(n2)c1ncccc1)C(=O)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1562288
LogD (pH = 7.4)
3.1572907
Log P
3.1573043
Molar Refractivity
75.9389
Polarizability
30.557583
Polar Surface Area
78.1
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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