Molecule

ID:72366

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇ClN₂OS
Molecular Mass
344.85838
Exact Mass
344.07501185
Charge
0
InChI
InChI=1S/C18H17ClN2OS/c1-11(19)17(22)21-18-15(10-20)14-8-7-13(9-16(14)23-18)12-5-3-2-4-6-12/h2-6,11,13H,7-9H2,1H3,(H,21,22)
InChIKey
STNRKOCXVVIODB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(NC(=O)C(Cl)C)sc2c1CCC(C2)c1ccccc1
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)c1ccccc1)C#N)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
10.171334
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1251063
LogD (pH = 7.4)
5.124417
Log P
5.125115
Molar Refractivity
94.2193
Polarizability
35.377087
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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