Molecule

ID:104358

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,14H,6,13H2,1H3,(H,15,16)
InChIKey
ZTTWHZHBPDYSQB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Cc1c[nH]c2c1cccc2)(N)C
Isomeric Smiles
CC(N)(Cc1c[nH]c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5601745
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.65328324
LogD (pH = 7.4)
-0.6552044
Log P
-0.6530646
Molar Refractivity
60.9161
Polarizability
24.936577
Polar Surface Area
79.11
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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