Molecule

ID:116374

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃S
Molecular Mass
263.40164
Exact Mass
263.14561869
Charge
0
InChI
InChI=1S/C14H21N3S/c1-4-11-6-7-12-13(10-11)18-14(16-12)15-8-5-9-17(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKey
BJXFOJTUSBBQBK-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCCCN(C)C
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
15.70166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.05233954
LogD (pH = 7.4)
1.3182147
Log P
3.307094
Molar Refractivity
79.3225
Polarizability
31.106358
Polar Surface Area
28.16
Rotatable Bonds
6
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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