Molecule

ID:5843

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇NOS
Molecular Mass
187.30238
Exact Mass
187.10308517
Charge
0
InChI
InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3
InChIKey
ZRRNXPDUICGIEB-UHFFFAOYSA-N
Canonic Smiles
SCC1=CC(N(C1(C)C)O)(C)C
Isomeric Smiles
ON1C(C=C(CS)C1(C)C)(C)C
Calculated Properties
JChem
Acid pKa
9.953088
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3891102
LogD (pH = 7.4)
1.3880999
Log P
1.3892274
Molar Refractivity
55.0069
Polarizability
21.540642
Polar Surface Area
23.47
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.64
LOG S
-2.1
Solubility (Water)
1.49e+00 g/l
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
References
Bioactivity
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