Molecule

ID:35612

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₄N₂O₂S
Molecular Mass
320.44966
Exact Mass
320.15584902
Charge
0
InChI
InChI=1S/C17H24N2O2S/c1-13-7-9-14(10-8-13)12-19(15-5-3-2-4-6-15)17(22)18-11-16(20)21/h7-10,15H,2-6,11-12H2,1H3,(H,18,22)(H,20,21)
InChIKey
JFLJMMNKPSMXPQ-UHFFFAOYSA-N
Canonic Smiles
S=C(N(C1CCCCC1)Cc1ccc(cc1)C)NCC(=O)O
Isomeric Smiles
C(=S)(N(Cc1ccc(cc1)C)C1CCCCC1)NCC(=O)O
Calculated Properties
JChem
Acid pKa
4.4160056
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5953722
LogD (pH = 7.4)
0.8365933
Log P
3.7122123
Molar Refractivity
92.5762
Polarizability
35.99591
Polar Surface Area
52.57
Rotatable Bonds
5
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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