Molecule

ID:122725

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁NO₅
Molecular Mass
307.34164
Exact Mass
307.14197278
Charge
0
InChI
InChI=1S/C16H21NO5/c1-4-17-14(18)8-6-11(16(19)20)15(17)10-5-7-12(21-2)13(9-10)22-3/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,19,20)/t11-,15+/m1/s1
InChIKey
PNRDNHRKDCHUOI-ABAIWWIYSA-N
Canonic Smiles
CCN1C(=O)CC[C@H]([C@@H]1c1ccc(c(c1)OC)OC)C(=O)O
Isomeric Smiles
N1([C@H]([C@H](C(=O)O)CCC1=O)c1cc(c(cc1)OC)OC)CC
Calculated Properties
JChem
Acid pKa
4.0445156
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.17380744
LogD (pH = 7.4)
-1.8399944
Log P
1.2929931
Molar Refractivity
79.7993
Polarizability
31.139612
Polar Surface Area
76.07
Rotatable Bonds
5
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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