Molecule

ID:33155

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₃
Molecular Mass
261.2765
Exact Mass
261.11134136
Charge
0
InChI
InChI=1S/C13H15N3O3/c1-8-2-3-10-11(14-8)15-13(19-10)16-6-4-9(5-7-16)12(17)18/h2-3,9H,4-7H2,1H3,(H,17,18)
InChIKey
FFGPJMMYAXMNPY-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1nc2c(o1)ccc(n2)C
Isomeric Smiles
n1c(oc2c1nc(cc2)C)N1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
4.340289
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.2370019
LogD (pH = 7.4)
-1.5093541
Log P
1.4239722
Molar Refractivity
69.0143
Polarizability
26.0508
Polar Surface Area
79.46
Rotatable Bonds
2
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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