Molecule

ID:84829

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClN₂OS
Molecular Mass
292.78382
Exact Mass
292.04371173
Charge
0
InChI
InChI=1S/C14H13ClN2OS/c1-10-4-6-11(7-5-10)19-14-12(3-2-8-16-14)17-13(18)9-15/h2-8H,9H2,1H3,(H,17,18)
InChIKey
AIJOJZZVBYSSMY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccnc1Sc1ccc(cc1)C
Isomeric Smiles
N(c1cccnc1Sc1ccc(cc1)C)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.583536
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.827012
LogD (pH = 7.4)
3.827226
Log P
3.827256
Molar Refractivity
81.5561
Polarizability
30.538311
Polar Surface Area
41.99
Rotatable Bonds
4
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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