Molecule
ID:26968
General Information
Molecular Formula
C₁₄H₁₈ClNO₃S
Molecular Mass
315.81562
Exact Mass
315.06959212
Charge
0
InChI
InChI=1S/C14H18ClNO3S/c1-2-19-14(18)12-9-6-4-3-5-7-10(9)20-13(12)16-11(17)8-15/h2-8H2,1H3,(H,16,17)
InChIKey
BPXRKUOHWSBUQS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(NC(=O)CCl)sc2c1CCCCC2
Isomeric Smiles
c1(c(c2c(s1)CCCCC2)C(=O)OCC)NC(=O)CCl
Calculated Properties
JChem
Acid pKa
10.031933
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.734273
LogD (pH = 7.4)
4.733323
Log P
4.7342854
Molar Refractivity
80.7351
Polarizability
30.394848
Polar Surface Area
55.4
Rotatable Bonds
5
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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