Molecule

ID:128419

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-11(16)9-3-1-2-7(10(9)15)4-8-5-13-6-14-8/h1-3,5-6,15H,4H2,(H2,12,16)(H,13,14)
InChIKey
RLHGFJMGWQXPBW-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cccc(c1O)Cc1c[nH]cn1
Isomeric Smiles
O=C(c1c(O)c(ccc1)Cc1c[nH]cn1)N
Calculated Properties
JChem
Acid pKa
6.0182533
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.11823959
LogD (pH = 7.4)
-0.12821513
Log P
0.22624339
Molar Refractivity
59.3855
Polarizability
21.962912
Polar Surface Area
92.0
Rotatable Bonds
3
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
References
Bioactivity
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