Molecule

ID:113310

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂OS
Molecular Mass
220.29078
Exact Mass
220.06703401
Charge
0
InChI
InChI=1S/C11H12N2OS/c12-11-13(6-7-15-11)8-10(14)9-4-2-1-3-5-9/h1-5,12H,6-8H2
InChIKey
BWBNCWBMASOYQZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)CN1CCSC1=N
Isomeric Smiles
C1(=N)N(CC(=O)c2ccccc2)CCS1
Calculated Properties
JChem
Acid pKa
14.838758
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.5335478
LogD (pH = 7.4)
0.747507
Log P
1.754058
Molar Refractivity
73.1845
Polarizability
23.806133
Polar Surface Area
44.16
Rotatable Bonds
3
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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