Molecule

ID:116306

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃S
Molecular Mass
269.3647
Exact Mass
269.0986685
Charge
0
InChI
InChI=1S/C15H15N3S/c1-2-12-6-3-7-13-14(12)18-15(19-13)17-10-11-5-4-8-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
InChIKey
HRLPGMAFQFGGRZ-UHFFFAOYSA-N
Canonic Smiles
CCc1cccc2c1nc(s2)NCc1cccnc1
Isomeric Smiles
n1c(sc2c1c(ccc2)CC)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
14.810395
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6579943
LogD (pH = 7.4)
3.7342167
Log P
3.7352905
Molar Refractivity
78.8937
Polarizability
30.901405
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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