Molecule

ID:36765

General Information
Structure
Molecular Formula
C₁₇H₁₄N₂OS
Molecular Mass
294.37086
Exact Mass
294.08268408
Charge
0
InChI
InChI=1S/C17H14N2OS/c1-12-7-9-13(10-8-12)11-15-16(20)19(17(21)18-15)14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)/b15-11+
InChIKey
QBZQOWQXRDCVSB-RVDMUPIBSA-N
Canonic Smiles
Cc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(cc2)C)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
6.2420955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3390145
LogD (pH = 7.4)
3.52714
Log P
4.4056773
Molar Refractivity
88.0917
Polarizability
33.174843
Polar Surface Area
32.67
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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