Molecule

ID:26600

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₈N₂OS
Molecular Mass
320.49272
Exact Mass
320.19223453
Charge
0
InChI
InChI=1S/C18H28N2OS/c1-18(2,3)11-8-9-13-14(10-11)22-16(19)15(13)17(21)20-12-6-4-5-7-12/h11-12H,4-10,19H2,1-3H3,(H,20,21)
InChIKey
FNQJNEMOSUOKMM-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc2c1CCC(C2)C(C)(C)C)NC1CCCC1
Isomeric Smiles
c1(c(sc2c1CCC(C2)C(C)(C)C)N)C(=O)NC1CCCC1
Calculated Properties
JChem
Acid pKa
15.9428835
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.07312
LogD (pH = 7.4)
5.0731235
Log P
5.0731235
Molar Refractivity
93.006
Polarizability
35.275246
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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