Molecule

ID:59573

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O
Molecular Mass
201.22454
Exact Mass
201.09021199
Charge
0
InChI
InChI=1S/C11H11N3O/c1-15-10-5-3-2-4-8(10)9-6-7-13-11(12)14-9/h2-7H,1H3,(H2,12,13,14)
InChIKey
GMHGBRATJJXDOP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1ccnc(n1)N
Isomeric Smiles
n1c(c2c(OC)cccc2)ccnc1N
Calculated Properties
JChem
Acid pKa
16.472775
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7681835
LogD (pH = 7.4)
1.7749134
Log P
1.775
Molar Refractivity
58.5961
Polarizability
23.1624
Polar Surface Area
61.03
Rotatable Bonds
2
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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