Molecule
ID:72369
General Information
Molecular Formula
C₁₈H₂₅ClN₂O₅S
Molecular Mass
416.9195
Exact Mass
416.11727059
Charge
0
InChI
InChI=1S/C18H25ClN2O5S/c1-6-25-16(23)13-11-7-8-21(17(24)26-18(3,4)5)9-12(11)27-15(13)20-14(22)10(2)19/h10H,6-9H2,1-5H3,(H,20,22)
InChIKey
IYQCOIYSIKDVAW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCN(C2)C(=O)OC(C)(C)C
Isomeric Smiles
c1(c(c2c(s1)CN(C(=O)OC(C)(C)C)CC2)C(=O)OCC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.857733
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.2876387
LogD (pH = 7.4)
4.286221
Log P
4.287657
Molar Refractivity
104.5445
Polarizability
39.88991
Polar Surface Area
84.94
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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