Molecule

ID:33444

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)13-15-10/h2-5H,6,11H2,1H3
InChIKey
TUFFXZLOCMNCIS-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1onc(n1)CN
Isomeric Smiles
n1c(onc1CN)c1ccc(cc1)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.695032
LogD (pH = 7.4)
0.9166044
Log P
1.2514019
Molar Refractivity
66.223
Polarizability
21.600819
Polar Surface Area
74.17
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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