Molecule

ID:116398

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄OS
Molecular Mass
274.34146
Exact Mass
274.08883209
Charge
0
InChI
InChI=1S/C13H14N4OS/c1-18-10-3-4-11-12(9-10)19-13(16-11)14-6-8-17-7-2-5-15-17/h2-5,7,9H,6,8H2,1H3,(H,14,16)
InChIKey
YOIHJADVIZVXNG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)sc(n2)NCCn1cccn1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)OC)NCCn1nccc1
Calculated Properties
JChem
Acid pKa
14.966356
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.3370423
LogD (pH = 7.4)
2.3423417
Log P
2.3424096
Molar Refractivity
86.2514
Polarizability
29.264814
Polar Surface Area
51.97
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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