Molecule

ID:62921

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₄
Molecular Mass
334.41004
Exact Mass
334.18925732
Charge
0
InChI
InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-5-6-13(12-20)15-8-4-7-14(19-15)9-10-16(21)22/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,21,22)
InChIKey
MNFMJMZXQVKADH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cccc(n1)C1CCCN(C1)C(=O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(c2nc(CCC(=O)O)ccc2)CCC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
3.4449759
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.96888405
LogD (pH = 7.4)
-0.6948632
Log P
1.7538446
Molar Refractivity
89.2501
Polarizability
35.078197
Polar Surface Area
79.73
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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