Molecule

ID:85560

General Information
Structure
Molecular Formula
C₁₈H₂₀ClN₃S
Molecular Mass
345.8895
Exact Mass
345.10664634
Charge
0
InChI
InChI=1S/C18H20ClN3S/c1-14-9-11-16(12-10-14)20-18(23)22-21-17(8-5-13-19)15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3,(H2,20,22,23)
InChIKey
SLNMYNYYGTYKTA-UHFFFAOYSA-N
Canonic Smiles
ClCCC/C(=N\NC(=S)Nc1ccc(cc1)C)/c1ccccc1
Isomeric Smiles
N(=C(\c1ccccc1)/CCCCl)/NC(=S)Nc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
9.456498
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
5.327908
LogD (pH = 7.4)
5.3245077
Log P
5.328113
Molar Refractivity
103.7553
Polarizability
39.1472
Polar Surface Area
36.42
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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