Molecule

ID:6283

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉ClN₂O₂S
Molecular Mass
350.86296
Exact Mass
350.08557654
Charge
0
InChI
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
InChIKey
PLGIIOKXCKDKEU-VXLYETTFSA-N
Canonic Smiles
Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C
Isomeric Smiles
o1c(c(cc1)C(=S)Nc1cc(c(cc1)Cl)/C=N/OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
10.865608
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.0522966
LogD (pH = 7.4)
5.052607
Log P
5.0527544
Molar Refractivity
100.7439
Polarizability
37.43602
Polar Surface Area
46.76
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.11
LOG S
-4.62
Solubility (Water)
8.43e-03 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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