Molecule

ID:114525

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₃
Molecular Mass
313.35106
Exact Mass
313.14264148
Charge
0
InChI
InChI=1S/C17H19N3O3/c1-23-15-5-3-2-4-13(15)14-6-7-16(19-18-14)20-10-8-12(9-11-20)17(21)22/h2-7,12H,8-11H2,1H3,(H,21,22)
InChIKey
DPHRWFYHCLPANI-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1ccc(nn1)N1CCC(CC1)C(=O)O
Isomeric Smiles
n1nc(c2c(OC)cccc2)ccc1N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.2580357
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
1.0514994
LogD (pH = 7.4)
-0.64264506
Log P
2.0798304
Molar Refractivity
88.1158
Polarizability
33.980904
Polar Surface Area
75.55
Rotatable Bonds
4
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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