Molecule

ID:5018

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₈N₂O₅
Molecular Mass
316.39322
Exact Mass
316.19982201
Charge
0
InChI
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1
InChIKey
QJILQIWQVOAQBB-FOERHGQSSA-N
Canonic Smiles
CCCCCCCC/N=C/1\OC[C@H]2N1[C@@H](O)[C@H](O)[C@H]([C@H]2O)O
Isomeric Smiles
O[C@H]1[C@H]2CO/C(=N\CCCCCCCC)/N2[C@H]([C@@H]([C@H]1O)O)O
Calculated Properties
JChem
Acid pKa
12.16271
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
0.9522354
LogD (pH = 7.4)
0.95267475
Log P
0.9526879
Molar Refractivity
80.4308
Polarizability
32.023342
Polar Surface Area
105.75
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.1
LOG S
-1.93
Solubility (Water)
3.71e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
Molecule Details
References
Bioactivity
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