Molecule

ID:117635

General Information
Structure
Molecular Formula
C₁₆H₂₃N₃OS
Molecular Mass
305.43832
Exact Mass
305.15618337
Charge
0
InChI
InChI=1S/C16H23N3OS/c1-2-13-4-5-14-15(12-13)21-16(18-14)17-6-3-7-19-8-10-20-11-9-19/h4-5,12H,2-3,6-11H2,1H3,(H,17,18)
InChIKey
JCBDNAHRCUUDLO-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)sc(n2)NCCCN1CCOCC1
Isomeric Smiles
c1(nc2c(s1)cc(cc2)CC)NCCCN1CCOCC1
Calculated Properties
JChem
Acid pKa
15.701639
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9640675
LogD (pH = 7.4)
3.025962
Log P
3.0885937
Molar Refractivity
88.397
Polarizability
34.733032
Polar Surface Area
37.39
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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