Molecule

ID:43499

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c16-12-10-7-15(8-11(10)13(17)14-12)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)/t10-,11+
InChIKey
COFHBZBIKPEYNP-PHIMTYICSA-N
Canonic Smiles
O=C1NC(=O)[C@@H]2[C@H]1CN(C2)Cc1ccccc1
Isomeric Smiles
[C@@H]12[C@@H](C(=O)NC1=O)CN(C2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.911448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.7923193
LogD (pH = 7.4)
-1.2849835
Log P
0.01800923
Molar Refractivity
63.0579
Polarizability
24.568909
Polar Surface Area
49.41
Rotatable Bonds
2
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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