Molecule

ID:16763

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c1-9(16-13(14)6-7-15-16)10-4-5-11(17-2)12(8-10)18-3/h4-9H,14H2,1-3H3
InChIKey
IXEBHRLINODWNZ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(n1nccc1N)C
Isomeric Smiles
c1(C(n2c(ccn2)N)C)cc(c(cc1)OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4839982
LogD (pH = 7.4)
1.4871364
Log P
1.4871765
Molar Refractivity
80.8729
Polarizability
26.50443
Polar Surface Area
62.3
Rotatable Bonds
4
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
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References
Bioactivity
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