Molecule

ID:83889

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃ClN₂O₂S
Molecular Mass
332.80462
Exact Mass
332.03862635
Charge
0
InChI
InChI=1S/C16H13ClN2O2S/c1-10-4-6-11(7-5-10)22-13-9-14(20)19(16(13)21)12-3-2-8-18-15(12)17/h2-8,13H,9H2,1H3
InChIKey
SRMSDNXWDCQPHT-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)SC1CC(=O)N(C1=O)c1cccnc1Cl
Isomeric Smiles
N1(c2cccnc2Cl)C(=O)CC(C1=O)Sc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
10.937633
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.101677
LogD (pH = 7.4)
3.1015556
Log P
3.1016815
Molar Refractivity
87.7475
Polarizability
33.702362
Polar Surface Area
50.27
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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