Molecule

ID:3885

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₂
Molecular Mass
218.25176
Exact Mass
218.1055277
Charge
0
InChI
InChI=1S/C12H14N2O2/c1-8(15)13-5-4-9-7-14-12-3-2-10(16)6-11(9)12/h2-3,6-7,14,16H,4-5H2,1H3,(H,13,15)
InChIKey
MVAWJSIDNICKHF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NCCc1c[nH]c2c1cc(O)cc2
Isomeric Smiles
c1(cc2c(cc1)[nH]cc2CCNC(=O)C)O
Calculated Properties
JChem
LogD (pH = 7.4)
1.00
LogD (pH = 5.5)
1.00
Log P
1.00
Rotatable Bonds
3
H Donor
3
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.56
Polar Surface Area
65.12
Polarizability
23.61
Molar Refractivity
61.80
LOG S
-1.93
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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