Molecule
ID:45345
General Information
Molecular Formula
C₁₅H₂₀N₂O₅
Molecular Mass
308.3297
Exact Mass
308.13722175
Charge
0
InChI
InChI=1S/C15H20N2O5/c1-21-11-5-10(6-12(7-11)22-2)9-17-4-3-16-15(20)13(17)8-14(18)19/h5-7,13H,3-4,8-9H2,1-2H3,(H,16,20)(H,18,19)
InChIKey
RXOCYZSKLDMEMZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(c1)OC
Isomeric Smiles
N1(C(C(=O)NCC1)CC(=O)O)Cc1cc(cc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
2.8440151
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.2055387
LogD (pH = 7.4)
-3.0879138
Log P
-2.1271415
Molar Refractivity
78.8909
Polarizability
30.838009
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
-0.59
LOG S
-2.25
Polar Surface Area
88.1
Rotatable Bonds
6
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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