Molecule

ID:117615

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₇N₃S
Molecular Mass
283.39128
Exact Mass
283.11431856
Charge
0
InChI
InChI=1S/C16H17N3S/c1-11(2)13-6-3-7-14-15(13)19-16(20-14)18-10-12-5-4-8-17-9-12/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKey
BZMPTFAFZGGXFE-UHFFFAOYSA-N
Canonic Smiles
CC(c1cccc2c1nc(s2)NCc1cccnc1)C
Isomeric Smiles
n1c(sc2c1c(C(C)C)ccc2)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.782561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.9454763
LogD (pH = 7.4)
4.0212417
Log P
4.02231
Molar Refractivity
83.4423
Polarizability
32.7466
Polar Surface Area
37.81
Rotatable Bonds
4
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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