Molecule

ID:61075

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₃O₂
Molecular Mass
229.23464
Exact Mass
229.08512661
Charge
0
InChI
InChI=1S/C12H11N3O2/c1-7(16)8-6-13-12-14-9-4-2-3-5-10(9)15(12)11(8)17/h2-6,12,14,17H,1H3
InChIKey
XTVOAPXXHFQWOH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)C1=C(O)N2C(N=C1)Nc1c2cccc1
Isomeric Smiles
N12C(=C(C=NC1Nc1c2cccc1)C(=O)C)O
Calculated Properties
JChem
Acid pKa
8.986976
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.105481
LogD (pH = 7.4)
2.115957
Log P
2.1273453
Molar Refractivity
74.9214
Polarizability
23.388092
Polar Surface Area
64.93
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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