Molecule

ID:113632

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClN₂S
Molecular Mass
302.8217
Exact Mass
302.06444717
Charge
0
InChI
InChI=1S/C16H15ClN2S/c17-12-7-5-11(6-8-12)15-16(20-10-9-18)13-3-1-2-4-14(13)19-15/h1-8,19H,9-10,18H2
InChIKey
VDCABYZFTPNRFV-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c([nH]c2c1cccc2)c1ccc(cc1)Cl
Isomeric Smiles
c1([nH]c2c(c1SCCN)cccc2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.500143
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
0.82765484
LogD (pH = 7.4)
1.7726095
Log P
3.814827
Molar Refractivity
87.8749
Polarizability
36.705036
Polar Surface Area
41.81
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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