Molecule

ID:76293

General Information
Structure
Molecular Formula
C₁₈H₂₅NO₆
Molecular Mass
351.3942
Exact Mass
351.16818753
Charge
0
InChI
InChI=1S/C16H23NO2.C2H2O4/c1-3-19-15(18)16(9-4-10-17-12-16)11-14-7-5-13(2)6-8-14;3-1(4)2(5)6/h5-8,17H,3-4,9-12H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
HUDPIFCEMQKZGT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CCOC(=O)C1(CCCNC1)Cc1ccc(cc1)C
Isomeric Smiles
N1CCCC(C1)(C(=O)OCC)Cc1ccc(cc1)C.O=C(C(=O)O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.08202007
LogD (pH = 7.4)
1.4227928
Log P
3.18665
Molar Refractivity
76.6772
Polarizability
30.23299
Polar Surface Area
38.33
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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