Molecule

ID:121660

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O₂
Molecular Mass
241.67418
Exact Mass
241.06180432
Charge
0
InChI
InChI=1S/C10H11N3O2.ClH/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)15-13-10;/h2-5H,6,11H2,1H3;1H
InChIKey
PCQYJDASZMUIPA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1noc(n1)CN.Cl
Isomeric Smiles
n1c(noc1CN)c1ccc(cc1)OC.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.36010373
LogD (pH = 7.4)
1.0711405
Log P
1.2514019
Molar Refractivity
66.3488
Polarizability
21.599249
Polar Surface Area
74.17
Rotatable Bonds
3
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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