Molecule

ID:62197

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₅ClN₂O₃S
Molecular Mass
384.9207
Exact Mass
384.12744135
Charge
0
InChI
InChI=1S/C18H24N2O3S.ClH/c1-13-16(12-23-15-6-4-14(22-2)5-7-15)24-17(20-13)18(21)8-3-10-19-11-9-18;/h4-7,19,21H,3,8-12H2,1-2H3;1H
InChIKey
QZQRCKNLXSEXEB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)OCc1sc(nc1C)C1(O)CCNCCC1.Cl
Isomeric Smiles
c1(nc(c(s1)COc1ccc(cc1)OC)C)C1(CCNCCC1)O.Cl
Calculated Properties
JChem
Acid pKa
12.951722
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1895785
LogD (pH = 7.4)
-0.19561449
Log P
2.0000634
Molar Refractivity
94.1647
Polarizability
36.967403
Polar Surface Area
63.61
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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