Molecule

ID:36738

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁ClN₂OS
Molecular Mass
314.78934
Exact Mass
314.02806166
Charge
0
InChI
InChI=1S/C16H11ClN2OS/c17-12-8-6-11(7-9-12)10-14-15(20)19(16(21)18-14)13-4-2-1-3-5-13/h1-10H,(H,18,21)/b14-10+
InChIKey
NNTLJNZISPOILH-GXDHUFHOSA-N
Canonic Smiles
Clc1ccc(cc1)/C=C\1/N=C(N(C1=O)c1ccccc1)S
Isomeric Smiles
N1(C(=N/C(=C/c2ccc(Cl)cc2)/C1=O)S)c1ccccc1
Calculated Properties
JChem
Acid pKa
5.9625516
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3783126
LogD (pH = 7.4)
3.5160303
Log P
4.4963
Molar Refractivity
87.8553
Polarizability
33.258293
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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