Molecule

ID:116271

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃OS
Molecular Mass
271.33752
Exact Mass
271.07793305
Charge
0
InChI
InChI=1S/C14H13N3OS/c1-18-11-5-6-12-13(8-11)19-14(17-12)16-9-10-4-2-3-7-15-10/h2-8H,9H2,1H3,(H,16,17)
InChIKey
CZQNXMKQNVTBSV-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NCc1ccccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCc1ncccc1
Calculated Properties
JChem
Acid pKa
13.931965
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6948519
LogD (pH = 7.4)
2.701022
Log P
2.7011013
Molar Refractivity
75.1925
Polarizability
29.793602
Polar Surface Area
47.04
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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