Molecule

ID:35315

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O₂
Molecular Mass
247.29298
Exact Mass
247.1320768
Charge
0
InChI
InChI=1S/C13H17N3O2/c1-17-7-6-16-12(9-15-13(16)14)10-4-3-5-11(8-10)18-2/h3-5,8-9H,6-7H2,1-2H3,(H2,14,15)
InChIKey
XGXPZVVXNQUALU-UHFFFAOYSA-N
Canonic Smiles
COCCn1c(N)ncc1c1cccc(c1)OC
Isomeric Smiles
n1(c(cnc1N)c1cc(OC)ccc1)CCOC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.22609484
LogD (pH = 7.4)
0.44590667
Log P
1.2963556
Molar Refractivity
70.6036
Polarizability
27.870567
Polar Surface Area
62.3
Rotatable Bonds
5
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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