Molecule

ID:56049

General Information
Structure
MolImage
Molecular Formula
C₉H₉N₃O₃
Molecular Mass
207.18606
Exact Mass
207.06439116
Charge
0
InChI
InChI=1S/C9H9N3O3/c1-13-6-3-2-4-7(5-6)14-9-8(10)11-15-12-9/h2-5H,1H3,(H2,10,11)
InChIKey
OPWARCFFAHTIAW-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Oc1nonc1N
Isomeric Smiles
n1c(c(no1)Oc1cccc(c1)OC)N
Calculated Properties
JChem
Acid pKa
11.86161
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2646959
LogD (pH = 7.4)
1.264682
Log P
1.2646961
Molar Refractivity
54.46
Polarizability
19.510551
Polar Surface Area
83.4
Rotatable Bonds
3
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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