Molecule

ID:60103

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₆N₄O₅S
Molecular Mass
386.46644
Exact Mass
386.16239095
Charge
0
InChI
InChI=1S/C16H26N4O5S/c1-18-12-14(11-17-18)13-19(15(21)5-6-16(22)23)9-10-26(24,25)20-7-3-2-4-8-20/h11-12H,2-10,13H2,1H3,(H,22,23)
InChIKey
BQACSWVAAWHFLU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N(Cc1cnn(c1)C)CCS(=O)(=O)N1CCCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCCC1)CCN(C(=O)CCC(=O)O)Cc1cn(nc1)C
Calculated Properties
JChem
Acid pKa
3.4769402
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.8897254
LogD (pH = 7.4)
-4.2486515
Log P
-1.0193458
Molar Refractivity
106.8257
Polarizability
37.454353
Polar Surface Area
112.81
Rotatable Bonds
8
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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