Molecule

ID:14902

General Information
Structure
Molecular Formula
C₁₄H₁₉N₃S
Molecular Mass
261.38576
Exact Mass
261.12996862
Charge
0
InChI
InChI=1S/C14H19N3S/c1-18-14-5-3-13(4-6-14)11-15-7-2-9-17-10-8-16-12-17/h3-6,8,10,12,15H,2,7,9,11H2,1H3
InChIKey
YONVNBLFRADQRH-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)CNCCCn1cncc1
Isomeric Smiles
c1(ccc(cc1)SC)CNCCCn1ccnc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.6027464
LogD (pH = 7.4)
-0.19682187
Log P
2.1266985
Molar Refractivity
78.8708
Polarizability
30.44689
Polar Surface Area
29.85
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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