Molecule

ID:62032

General Information
Structure
Molecular Formula
C₁₈H₂₂N₂OS
Molecular Mass
314.44508
Exact Mass
314.14528433
Charge
0
InChI
InChI=1S/C18H22N2OS/c1-2-9-20-10-8-19-16(18(20)21)13-14-5-3-6-15(12-14)17-7-4-11-22-17/h3-7,11-12,16,19H,2,8-10,13H2,1H3
InChIKey
MDGMRAAUSWTMSQ-UHFFFAOYSA-N
Canonic Smiles
CCCN1CCNC(C1=O)Cc1cccc(c1)c1cccs1
Isomeric Smiles
C1(=O)N(CCNC1Cc1cc(c2sccc2)ccc1)CCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9360567
LogD (pH = 7.4)
3.1788502
Log P
3.2827837
Molar Refractivity
90.8362
Polarizability
36.689583
Polar Surface Area
32.34
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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