Molecule

ID:61548

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈ClN₃S
Molecular Mass
283.82012
Exact Mass
283.09099627
Charge
0
InChI
InChI=1S/C13H18ClN3S/c1-18-13-15-11(14)10-7-8-17(12(10)16-13)9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKey
MQNDLMBKYMITMR-UHFFFAOYSA-N
Canonic Smiles
CSc1nc2N(CCc2c(n1)Cl)C1CCCCC1
Isomeric Smiles
c12nc(nc(c1CCN2C1CCCCC1)Cl)SC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.72154
LogD (pH = 7.4)
4.722607
Log P
4.722621
Molar Refractivity
80.3592
Polarizability
29.734732
Polar Surface Area
29.02
Rotatable Bonds
2
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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