Molecule

ID:769

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₈N₂O₃
Molecular Mass
308.41582
Exact Mass
308.20999277
Charge
0
InChI
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
InChIKey
CMHHMUWAYWTMGS-UHFFFAOYSA-N
Canonic Smiles
CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC
Isomeric Smiles
O(CCN(CC)CC)C(=O)c1cc(OCCCC)c(N)cc1
Calculated Properties
JChem
LogD (pH = 7.4)
1.48
LogD (pH = 5.5)
-0.13
Log P
3.05
Rotatable Bonds
11
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
8.96
Polar Surface Area
64.79
Polarizability
36.75
Molar Refractivity
90.64
LOG S
-3.38
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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