Molecule

ID:76990

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂OS
Molecular Mass
244.31218
Exact Mass
244.06703401
Charge
0
InChI
InChI=1S/C13H12N2OS/c14-10-4-3-9-5-6-15(11(9)8-10)13(16)12-2-1-7-17-12/h1-4,7-8H,5-6,14H2
InChIKey
ZVMOKAHTZAFWTB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)N(CC2)C(=O)c1cccs1
Isomeric Smiles
s1cccc1C(=O)N1c2c(ccc(c2)N)CC1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0467212
LogD (pH = 7.4)
2.0529604
Log P
2.0530405
Molar Refractivity
69.6073
Polarizability
25.700401
Polar Surface Area
46.33
Rotatable Bonds
1
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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