Molecule

ID:55674

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄ClNS
Molecular Mass
203.73216
Exact Mass
203.05354813
Charge
0
InChI
InChI=1S/C9H13NS.ClH/c1-10(2)7-8-4-3-5-9(11)6-8;/h3-6,11H,7H2,1-2H3;1H
InChIKey
RTOSVXZMZSRWGI-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1cccc(c1)S)C.Cl
Isomeric Smiles
c1(CN(C)C)cc(S)ccc1.Cl
Calculated Properties
JChem
Acid pKa
6.109631
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.581827
LogD (pH = 7.4)
1.2589628
Log P
1.2648754
Molar Refractivity
52.6105
Polarizability
20.457527
Polar Surface Area
3.24
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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