Molecule

ID:113124

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂S
Molecular Mass
285.32104
Exact Mass
285.05719761
Charge
0
InChI
InChI=1S/C14H11N3O2S/c18-17(19)11-7-5-10(6-8-11)9-20-14-15-12-3-1-2-4-13(12)16-14/h1-8H,9H2,(H,15,16)
InChIKey
GQKNIBASRJXHPJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)CSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCc1ccc([N+](=O)[O-])cc1
Calculated Properties
Provided by Enamine
CLogP
4.01
H Donor
1
Polar Surface Area
71.82
Rotatable Bonds
4
JChem
Log P
4.13
LogD (pH = 7.4)
4.13
LogD (pH = 5.5)
4.11
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Polar Surface Area
71.82
Molar Refractivity
78
Polarizability
29.72
Acid pKa
10.44
Lipinski's Rule of Five
true
LOG S
-5.71
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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