Molecule

ID:21550

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀N₂O₅
Molecular Mass
308.3297
Exact Mass
308.13722175
Charge
0
InChI
InChI=1S/C15H20N2O5/c1-21-12-5-3-4-10(14(12)22-2)9-17-7-6-16-15(20)11(17)8-13(18)19/h3-5,11H,6-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKey
IVXJAXDNDTZWLE-UHFFFAOYSA-N
Canonic Smiles
COc1c(CN2CCNC(=O)C2CC(=O)O)cccc1OC
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1c(c(OC)ccc1)OC
Calculated Properties
JChem
Acid pKa
3.010494
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.051513
LogD (pH = 7.4)
-3.0544415
Log P
-1.9566875
Molar Refractivity
78.8909
Polarizability
30.839653
Polar Surface Area
88.1
Rotatable Bonds
6
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
6
H Donor
2
Log P
-0.56
LOG S
-2.28
Polar Surface Area
88.1
Rotatable Bonds
6
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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