Molecule

ID:116247

General Information
Structure
Molecular Formula
C₁₃H₁₇N₃O₂S
Molecular Mass
279.35798
Exact Mass
279.1041478
Charge
0
InChI
InChI=1S/C13H17N3O2S/c1-17-9-3-4-10(18-2)12-11(9)15-13(19-12)16-7-5-14-6-8-16/h3-4,14H,5-8H2,1-2H3
InChIKey
BNDVLYVPFAUTOT-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1sc(n2)N1CCNCC1)OC
Isomeric Smiles
c1(nc2c(s1)c(ccc2OC)OC)N1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8678397
LogD (pH = 7.4)
0.7338354
Log P
2.0544949
Molar Refractivity
74.7124
Polarizability
29.956448
Polar Surface Area
46.62
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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