Molecule

ID:116372

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃N₃S
Molecular Mass
277.42822
Exact Mass
277.16126875
Charge
0
InChI
InChI=1S/C15H23N3S/c1-5-18(6-2)8-7-16-15-17-13-9-11(3)12(4)10-14(13)19-15/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKey
JUXXUEZHYFYCRM-UHFFFAOYSA-N
Canonic Smiles
CCN(CCNc1sc2c(n1)cc(c(c2)C)C)CC
Isomeric Smiles
n1c(sc2c1cc(c(c2)C)C)NCCN(CC)CC
Calculated Properties
JChem
Acid pKa
15.203988
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.74863935
LogD (pH = 7.4)
2.2635138
Log P
4.029603
Molar Refractivity
84.3945
Polarizability
32.870457
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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