Molecule

ID:12484

General Information
Structure
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-7-11(12(13)17-14-7)8-4-5-9(15-2)10(6-8)16-3/h4-6H,13H2,1-3H3
InChIKey
IUVRYZMIQWZZNS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1c(N)onc1C
Isomeric Smiles
c1c(c(cc(c1)c1c(onc1C)N)OC)OC
Calculated Properties
JChem
Acid pKa
16.059097
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0608807
LogD (pH = 7.4)
1.0614026
Log P
1.0614092
Molar Refractivity
64.1078
Polarizability
25.193083
Polar Surface Area
70.51
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
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Molecule Details
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References
Bioactivity
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