Molecule

ID:1250

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇NS₂
Molecular Mass
263.42148
Exact Mass
263.08024155
Charge
0
InChI
InChI=1S/C14H17NS2/c1-11(15(2)3)10-12(13-6-4-8-16-13)14-7-5-9-17-14/h4-11H,1-3H3
InChIKey
CANBGVXYBPOLRR-UHFFFAOYSA-N
Canonic Smiles
CN(C(C=C(c1cccs1)c1cccs1)C)C
Isomeric Smiles
s1c(/C(=C\C(N(C)C)C)/c2sccc2)ccc1
Calculated Properties
JChem
LogD (pH = 7.4)
2.91
LogD (pH = 5.5)
1.20
Log P
4.20
Rotatable Bonds
4
H Donor
0
H Acceptors
1
Lipinski's Rule of Five
true
Acid pKa
8.67
Polar Surface Area
3.24
Polarizability
29.81
Molar Refractivity
86.67
LOG S
-3.79
Data Source
Names and Identifiers
Registration numbers
Properties
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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