Molecule

ID:72450

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅ClN₂OS
Molecular Mass
330.8318
Exact Mass
330.05936179
Charge
0
InChI
InChI=1S/C17H15ClN2OS/c18-15(11-6-2-1-3-7-11)16(21)20-17-13(10-19)12-8-4-5-9-14(12)22-17/h1-3,6-7,15H,4-5,8-9H2,(H,20,21)
InChIKey
UZVKNRBBENBHMV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(c2ccccc2)Cl)sc2c1CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C#N)NC(=O)C(c1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
10.095989
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0719466
LogD (pH = 7.4)
5.071127
Log P
5.071957
Molar Refractivity
89.4397
Polarizability
33.614197
Polar Surface Area
52.89
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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