Molecule

ID:81744

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClN₃O₂S
Molecular Mass
365.8776
Exact Mass
365.09647558
Charge
0
InChI
InChI=1S/C17H20ClN3O2S/c1-10-7-8-11(2)21(10)17-15(16(23)20-19-14(22)9-18)12-5-3-4-6-13(12)24-17/h7-8H,3-6,9H2,1-2H3,(H,19,22)(H,20,23)
InChIKey
DHVDUBLQTKLTOU-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NNC(=O)c1c2CCCCc2sc1n1c(C)ccc1C
Isomeric Smiles
n1(c2c(c3c(s2)CCCC3)C(=O)NNC(=O)CCl)c(ccc1C)C
Calculated Properties
JChem
Acid pKa
8.497944
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.4219954
LogD (pH = 7.4)
2.3915439
Log P
2.4224
Molar Refractivity
106.4933
Polarizability
35.936104
Polar Surface Area
63.13
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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