Molecule

ID:121803

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-8(15)10(14-12)11(16)13-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,13,16)
InChIKey
BDTVRTCIVNVCGA-UHFFFAOYSA-N
Canonic Smiles
O=C(C(=[N+]=[N-])C(=O)C)NCc1ccccc1
Isomeric Smiles
C(=[N+]=[N-])(C(=O)NCc1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
8.335562
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.012186952
LogD (pH = 7.4)
-0.022609778
Log P
-0.012040442
Molar Refractivity
57.3672
Polarizability
22.121952
Polar Surface Area
63.24
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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