Molecule

ID:36394

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₅N₃O₄
Molecular Mass
335.3981
Exact Mass
335.1845063
Charge
0
InChI
InChI=1S/C17H25N3O4/c1-18-8-3-9-19(11-10-18)16(21)12-20(13-17(22)23)14-4-6-15(24-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,22,23)
InChIKey
GIUXVEBYPFWNTF-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)N1CCCN(CC1)C)CC(=O)O
Isomeric Smiles
C(=O)(N1CCN(CCC1)C)CN(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.8024015
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-2.2983696
LogD (pH = 7.4)
-2.3666468
Log P
-2.2958083
Molar Refractivity
91.6501
Polarizability
34.95037
Polar Surface Area
73.32
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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