Molecule

ID:76574

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c15-11-10(12-16-13-11)14-6-5-8-3-1-2-4-9(8)7-14/h1-4H,5-7H2,(H,13,15)
InChIKey
AFSOJQIZEZLKCK-UHFFFAOYSA-N
Canonic Smiles
Oc1nonc1N1CCc2c(C1)cccc2
Isomeric Smiles
n1c(O)c(no1)N1Cc2c(cccc2)CC1
Calculated Properties
JChem
Acid pKa
3.5527294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.88134164
LogD (pH = 7.4)
0.72964364
Log P
2.3198464
Molar Refractivity
61.3873
Polarizability
21.528698
Polar Surface Area
62.39
Rotatable Bonds
1
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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