Molecule

ID:121157

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-9-13(14)12(17-15-9)7-6-10-4-3-5-11(8-10)16-2/h3-8H,14H2,1-2H3/b7-6+
InChIKey
TXCNMSVKXSGYMD-VOTSOKGWSA-N
Canonic Smiles
COc1cccc(c1)/C=C/c1onc(c1N)C
Isomeric Smiles
c1(c(onc1C)/C=C/c1cc(OC)ccc1)N
Calculated Properties
JChem
Acid pKa
19.933313
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7423917
LogD (pH = 7.4)
1.7424061
Log P
1.7424064
Molar Refractivity
68.5874
Polarizability
24.906744
Polar Surface Area
61.28
Rotatable Bonds
3
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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