Molecule

ID:131181

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₇Cl₂N₃O₂S
Molecular Mass
504.47178
Exact Mass
503.12010348
Charge
0
InChI
InChI=1S/C25H27Cl2N3O2S/c1-2-32-24(31)29-20-4-6-21(7-5-20)33-15-18-9-10-25(14-18,16-30-12-11-28-17-30)22-8-3-19(26)13-23(22)27/h3-8,11-13,17-18H,2,9-10,14-16H2,1H3,(H,29,31)/t18-,25+/m1/s1
InChIKey
XIGQHHXDKKEACP-CJAUYULYSA-N
Canonic Smiles
CCOC(=O)Nc1ccc(cc1)SC[C@@H]1CC[C@](C1)(Cn1cncc1)c1ccc(cc1Cl)Cl
Isomeric Smiles
CCOC(=O)Nc1ccc(cc1)SC[C@@H]1CC[C@](C1)(Cn1ccnc1)c1ccc(cc1Cl)Cl
Calculated Properties
JChem
Acid pKa
13.059641
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
6.094344
LogD (pH = 7.4)
6.558631
Log P
6.626426
Molar Refractivity
137.3965
Polarizability
52.533833
Polar Surface Area
56.15
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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