Molecule

ID:36369

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₅
Molecular Mass
351.3975
Exact Mass
351.17942092
Charge
0
InChI
InChI=1S/C17H25N3O5/c1-25-15-4-2-14(3-5-15)20(13-17(23)24)12-16(22)19-8-6-18(7-9-19)10-11-21/h2-5,21H,6-13H2,1H3,(H,23,24)
InChIKey
MTBSRFIZCWKLFT-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)C(=O)CN(c1ccc(cc1)OC)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(CC1)CCO)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7477608
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-2.921722
LogD (pH = 7.4)
-3.414794
Log P
-2.9242148
Molar Refractivity
93.077
Polarizability
35.60584
Polar Surface Area
93.55
Rotatable Bonds
8
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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