Molecule

ID:101113

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄N₂OS
Molecular Mass
222.30666
Exact Mass
222.08268408
Charge
0
InChI
InChI=1S/C11H14N2OS/c12-11(15)9-1-3-10(4-2-9)13-5-7-14-8-6-13/h1-4H,5-8H2,(H2,12,15)
InChIKey
KOPFTYFPHHZQCH-UHFFFAOYSA-N
Canonic Smiles
NC(=S)c1ccc(cc1)N1CCOCC1
Isomeric Smiles
N1(c2ccc(C(=S)N)cc2)CCOCC1
Calculated Properties
JChem
Acid pKa
13.347224
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.603293
LogD (pH = 7.4)
1.6032995
Log P
1.6032991
Molar Refractivity
66.6304
Polarizability
25.001116
Polar Surface Area
38.49
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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