Molecule

ID:73646

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-16-11(15)10-6-9(13-14-10)7-3-2-4-8(12)5-7/h2-6H,12H2,1H3,(H,13,14)
InChIKey
SJUBOEHIQCIKMG-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1n[nH]c(c1)c1cccc(c1)N
Isomeric Smiles
n1c(cc(c2cccc(c2)N)[nH]1)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.288813
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1970241
LogD (pH = 7.4)
1.1995196
Log P
1.2050576
Molar Refractivity
61.1128
Polarizability
23.648964
Polar Surface Area
81.0
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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