Molecule

ID:17847

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O₃
Molecular Mass
265.30826
Exact Mass
265.14264148
Charge
0
InChI
InChI=1S/C13H19N3O3/c1-18-12-8-10(14)2-3-11(12)15-13(17)9-16-4-6-19-7-5-16/h2-3,8H,4-7,9,14H2,1H3,(H,15,17)
InChIKey
SGCAVIJMBLMXEW-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)ccc1NC(=O)CN1CCOCC1
Isomeric Smiles
c1(c(cc(cc1)N)OC)NC(=O)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
12.810514
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.20149371
LogD (pH = 7.4)
-0.10403065
Log P
-0.102643
Molar Refractivity
74.5881
Polarizability
27.743608
Polar Surface Area
76.82
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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