Molecule

ID:83265

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₆NOPS
Molecular Mass
419.518801
Exact Mass
419.14727209
Charge
0
InChI
InChI=1S/C25H26NOPS/c27-28(23-12-6-2-7-13-23,24-14-8-3-9-15-24)25(29)26-22-18-16-21(17-19-22)20-10-4-1-5-11-20/h2-3,6-9,12-20H,1,4-5,10-11H2,(H,26,29)
InChIKey
FRTWNPKKARRVRP-UHFFFAOYSA-N
Canonic Smiles
S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C1CCCCC1
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C1CCCCC1
Calculated Properties
JChem
Acid pKa
5.415509
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
7.2389817
LogD (pH = 7.4)
6.10411
Log P
7.5718
Molar Refractivity
127.2717
Polarizability
49.663525
Polar Surface Area
29.1
Rotatable Bonds
5
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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