Molecule

ID:13609

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClN₃O
Molecular Mass
245.66442
Exact Mass
245.03558957
Charge
0
InChI
InChI=1S/C12H8ClN3O/c13-8-4-3-7(6-9(8)14)12-16-11-10(17-12)2-1-5-15-11/h1-6H,14H2
InChIKey
IQCMETHEMQYUIE-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1N)c1nc2c(o1)cccn2
Isomeric Smiles
c1nc2c(cc1)oc(n2)c1ccc(c(c1)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2269888
LogD (pH = 7.4)
2.2270854
Log P
2.2270865
Molar Refractivity
76.7458
Polarizability
25.55615
Polar Surface Area
64.94
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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