Molecule

ID:113473

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-9-6-10(15)13-11(16)14(9)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,15,16)
InChIKey
QMKJOZVQZBJSEC-UHFFFAOYSA-N
Canonic Smiles
O=c1cc(N)n(c(=O)[nH]1)Cc1ccccc1
Isomeric Smiles
n1(c(=O)[nH]c(=O)cc1N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.959985
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.5900276
LogD (pH = 7.4)
0.5904575
Log P
0.59165883
Molar Refractivity
68.4146
Polarizability
22.135946
Polar Surface Area
75.43
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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