Molecule

ID:31689

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₅
Molecular Mass
307.34164
Exact Mass
307.14197278
Charge
0
InChI
InChI=1S/C16H21NO5/c1-21-10-9-17-14(18)8-7-12(16(19)20)15(17)11-5-3-4-6-13(11)22-2/h3-6,12,15H,7-10H2,1-2H3,(H,19,20)/t12-,15+/m1/s1
InChIKey
NYNVKFQJJYOTKZ-DOMZBBRYSA-N
Canonic Smiles
COCCN1C(=O)CC[C@H]([C@@H]1c1ccccc1OC)C(=O)O
Isomeric Smiles
[C@H]1(N(C(=O)CC[C@H]1C(=O)O)CCOC)c1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
4.1723495
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.29801205
LogD (pH = 7.4)
-2.0052009
Log P
1.0468808
Molar Refractivity
79.631
Polarizability
31.154308
Polar Surface Area
76.07
Rotatable Bonds
6
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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