Molecule

ID:58292

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)
InChIKey
KVNPSKDDJARYKK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N
Isomeric Smiles
c1(c2c([nH]c1)ccc(c2)OC)CC(C(=O)O)N
Calculated Properties
JChem
Acid pKa
2.21585
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.2436495
LogD (pH = 7.4)
-1.2473348
Log P
-1.2436286
Molar Refractivity
62.666
Polarizability
25.60248
Polar Surface Area
88.34
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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