Molecule

ID:128394

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-10(11-6-4-3-5-7-11)15-9-14-8-12(15)13(16)17-2/h3-10H,1-2H3
InChIKey
FHFZEKYDSVTYLL-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cncn1C(c1ccccc1)C
Isomeric Smiles
O=C(OC)c1cncn1C(c1ccccc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.109338
LogD (pH = 7.4)
2.1425254
Log P
2.1429782
Molar Refractivity
64.8437
Polarizability
24.76663
Polar Surface Area
44.12
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
References
Bioactivity
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