Molecule

ID:86882

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁NOS
Molecular Mass
323.45184
Exact Mass
323.1343853
Charge
0
InChI
InChI=1S/C20H21NOS/c22-11-13-1-3-17(4-2-13)19-21-18(12-23-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,11-12,14-16H,5-10H2
InChIKey
BFVSJGUPJFVTFO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1)c1scc(n1)C12CC3CC(C2)CC(C1)C3
Isomeric Smiles
n1c(c2ccc(cc2)C=O)scc1C12CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.1035995
LogD (pH = 7.4)
5.103801
Log P
5.103803
Molar Refractivity
103.2881
Polarizability
36.421227
Polar Surface Area
29.96
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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