Molecule

ID:23737

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃
Molecular Mass
250.29362
Exact Mass
250.13174245
Charge
0
InChI
InChI=1S/C13H18N2O3/c1-13(2,3)12(16)15-10-4-5-14-8-9(10)11-17-6-7-18-11/h4-5,8,11H,6-7H2,1-3H3,(H,14,15,16)
InChIKey
CUWJOTJGPLHLPZ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccncc1C1OCCO1
Isomeric Smiles
n1ccc(c(c1)C1OCCO1)NC(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
12.636215
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6388648
LogD (pH = 7.4)
1.773858
Log P
1.7759745
Molar Refractivity
67.8457
Polarizability
26.027111
Polar Surface Area
60.45
Rotatable Bonds
3
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
References
Bioactivity
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