Molecule

ID:15172

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂S
Molecular Mass
251.30482
Exact Mass
251.07284767
Charge
0
InChI
InChI=1S/C11H13N3O2S/c1-15-8-4-2-3-5-9(8)16-7-6-10-13-14-11(12)17-10/h2-5H,6-7H2,1H3,(H2,12,14)
InChIKey
ODWXMVCPOQYBTD-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCCc1nnc(s1)N
Isomeric Smiles
n1nc(sc1CCOc1ccccc1OC)N
Calculated Properties
JChem
Acid pKa
14.907793
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3229089
LogD (pH = 7.4)
1.3229254
Log P
1.3229257
Molar Refractivity
67.1283
Polarizability
24.819262
Polar Surface Area
70.26
Rotatable Bonds
5
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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