Molecule

ID:59600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c1-15-10-6-8(9-4-5-13-14-9)7-11(16-2)12(10)17-3/h4-7H,1-3H3,(H,13,14)
InChIKey
NBUSEKUPSWKJJG-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1n[nH]cc1
Isomeric Smiles
c1(c(cc(c2n[nH]cc2)cc1OC)OC)OC
Calculated Properties
JChem
Acid pKa
14.7943
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8373321
LogD (pH = 7.4)
1.8374897
Log P
1.8374918
Molar Refractivity
63.8992
Polarizability
25.635555
Polar Surface Area
56.37
Rotatable Bonds
4
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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