Molecule

ID:1298

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₇NO₄
Molecular Mass
321.41128
Exact Mass
321.19400835
Charge
0
InChI
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
InChIKey
KJTKYGFGPQSRRA-UHFFFAOYSA-N
Canonic Smiles
OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1
Isomeric Smiles
O(C(=O)C1(CCN(CC1)CCOCCO)c1ccccc1)CC
Calculated Properties
JChem
Acid pKa
15.121227
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.7607994
LogD (pH = 7.4)
1.004725
Log P
1.7187228
Molar Refractivity
89.8195
Polarizability
35.300133
Polar Surface Area
59.0
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.0
LOG S
-2.37
Solubility (Water)
1.37e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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