Molecule

ID:121643

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₁N₃O₄
Molecular Mass
343.37704
Exact Mass
343.15320617
Charge
0
InChI
InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)
InChIKey
IYLLULUTZPKQBW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(O)C.CCOc1ccc2c(c1)c(N)c1c(n2)cc(cc1)N
Isomeric Smiles
c12c(c3c(nc1ccc(c2)OCC)cc(cc3)N)N.C(=O)(C(O)C)O
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.34966347
LogD (pH = 7.4)
0.37737724
Log P
2.0475123
Molar Refractivity
76.6701
Polarizability
31.169264
Polar Surface Area
74.16
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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