Molecule

ID:117418

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₃
Molecular Mass
265.30826
Exact Mass
265.14264148
Charge
0
InChI
InChI=1S/C13H19N3O3/c1-10(17)16-5-3-15(4-6-16)9-11-7-12(18)13(19-2)8-14-11/h7-8H,3-6,9H2,1-2H3,(H,14,18)
InChIKey
NVYCEDDONSUTQQ-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(cc1O)CN1CCN(CC1)C(=O)C
Isomeric Smiles
N1(C(=O)C)CCN(Cc2ncc(c(c2)O)OC)CC1
Calculated Properties
JChem
Acid pKa
10.410141
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.6845632
LogD (pH = 7.4)
-0.6105849
Log P
-0.6087806
Molar Refractivity
70.687
Polarizability
27.475628
Polar Surface Area
65.9
Rotatable Bonds
3
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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