Molecule

ID:43111

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀ClN₃O₂S
Molecular Mass
365.8776
Exact Mass
365.09647558
Charge
0
InChI
InChI=1S/C17H20ClN3O2S/c18-14-3-1-12(2-4-14)15-11-24-17(20-15)21-8-5-13(6-9-21)16(23)19-7-10-22/h1-4,11,13,22H,5-10H2,(H,19,23)
InChIKey
YPTWJMUXOHIAEV-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C1CCN(CC1)c1scc(n1)c1ccc(cc1)Cl
Isomeric Smiles
c1(nc(cs1)c1ccc(cc1)Cl)N1CCC(C(=O)NCCO)CC1
Calculated Properties
JChem
Acid pKa
15.179563
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.86101
LogD (pH = 7.4)
2.8611925
Log P
2.8611948
Molar Refractivity
96.1304
Polarizability
37.893227
Polar Surface Area
65.46
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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