Molecule

ID:57785

General Information
Structure
Molecular Formula
C₁₇H₂₀ClN₃O₄S
Molecular Mass
397.8764
Exact Mass
397.08630482
Charge
0
InChI
InChI=1S/C17H20ClN3O4S/c1-2-24-17(23)15-10-5-3-4-6-11(10)26-16(15)20-13(22)7-8-14-19-12(9-18)21-25-14/h2-9H2,1H3,(H,20,22)
InChIKey
CAYYKCBJEYLNCS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CCc2onc(n2)CCl)sc2c1CCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCC2)C(=O)OCC)NC(=O)CCc1nc(no1)CCl
Calculated Properties
JChem
Acid pKa
10.282574
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.7136936
LogD (pH = 7.4)
4.7131515
Log P
4.7137003
Molar Refractivity
100.1229
Polarizability
37.039112
Polar Surface Area
94.32
Rotatable Bonds
8
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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