Molecule

ID:14167

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₃NO₄S
Molecular Mass
385.47662
Exact Mass
385.13477922
Charge
0
InChI
InChI=1S/C21H23NO4S/c1-21(2)11-13-9-17(25-3)18(26-4)10-15(13)16(22-21)12-27-19-8-6-5-7-14(19)20(23)24/h5-10H,11-12H2,1-4H3,(H,23,24)
InChIKey
ACPLMNUIXAQIPP-UHFFFAOYSA-N
Canonic Smiles
COc1cc2C(=NC(Cc2cc1OC)(C)C)CSc1ccccc1C(=O)O
Isomeric Smiles
c12c(cc(c(c2)OC)OC)CC(N=C1CSc1c(cccc1)C(=O)O)(C)C
Calculated Properties
JChem
Acid pKa
3.1697214
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6050216
LogD (pH = 7.4)
0.45166245
Log P
1.9170789
Molar Refractivity
108.3692
Polarizability
41.29227
Polar Surface Area
68.12
Rotatable Bonds
6
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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