Molecule

ID:18960

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-15-9-4-3-7(5-10(9)16-2)8-6-11(12)14-13-8/h3-6H,1-2H3,(H3,12,13,14)
InChIKey
UKCBIFQXFFDGHC-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1n[nH]c(c1)N
Isomeric Smiles
c1c(n[nH]c1N)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
14.304907
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.2505774
LogD (pH = 7.4)
1.2554653
Log P
1.255528
Molar Refractivity
61.3897
Polarizability
24.249512
Polar Surface Area
73.16
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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