Molecule

ID:123760

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c14-10-9-7-4-2-1-3-5-8(7)15-11(9)13-6-12-10/h6H,1-5H2,(H,12,13,14)
InChIKey
SMKVVKXYWCYSDN-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]cnc2c1c1CCCCCc1s2
Isomeric Smiles
c12c(c3c(s1)CCCCC3)c(=O)[nH]cn2
Calculated Properties
JChem
Acid pKa
9.842672
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.700082
LogD (pH = 7.4)
2.6990857
Log P
2.700442
Molar Refractivity
61.1864
Polarizability
22.011038
Polar Surface Area
41.46
Rotatable Bonds
0
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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