Molecule

ID:72081

General Information
Structure
Molecular Formula
C₁₄H₁₈ClNO₃S
Molecular Mass
315.81562
Exact Mass
315.06959212
Charge
0
InChI
InChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKey
POEFOJDJXQSYKX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(NC(=O)C(Cl)C)sc2c1CCC(C2)C
Isomeric Smiles
c1(c(c2c(s1)CC(CC2)C)C(=O)OC)NC(=O)C(Cl)C
Calculated Properties
JChem
Acid pKa
9.981769
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.788678
LogD (pH = 7.4)
4.7876124
Log P
4.788692
Molar Refractivity
80.428
Polarizability
30.395742
Polar Surface Area
55.4
Rotatable Bonds
4
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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