Molecule

ID:116352

General Information
Structure
Molecular Formula
C₁₅H₂₁N₃OS
Molecular Mass
291.41174
Exact Mass
291.14053331
Charge
0
InChI
InChI=1S/C15H21N3OS/c1-2-12-3-4-13-14(11-12)20-15(17-13)16-5-6-18-7-9-19-10-8-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)
InChIKey
FWJVUBGKOLQKIQ-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.139632
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1006434
LogD (pH = 7.4)
2.9895995
Log P
3.028634
Molar Refractivity
83.5316
Polarizability
32.889484
Polar Surface Area
37.39
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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