Molecule

ID:122519

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c15-10(16)6-3-8-1-4-9(5-2-8)14-7-11-12-13-14/h1-2,4-5,7H,3,6H2,(H,15,16)
InChIKey
RGFWDJWWXFZERH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccc(cc1)n1cnnn1
Isomeric Smiles
n1(nnnc1)c1ccc(cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.9693167
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.445978
LogD (pH = 7.4)
-2.0834186
Log P
1.0929871
Molar Refractivity
58.9015
Polarizability
21.72545
Polar Surface Area
80.9
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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