Molecule

ID:41040

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClN₃O
Molecular Mass
221.64302
Exact Mass
221.03558957
Charge
0
InChI
InChI=1S/C10H8ClN3O/c11-8-6-7(12)2-3-9(8)15-10-13-4-1-5-14-10/h1-6H,12H2
InChIKey
YCDMLCQFVZCCBZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Cl)Oc1ncccn1
Isomeric Smiles
c1(Oc2c(cc(N)cc2)Cl)ncccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0020227
LogD (pH = 7.4)
2.0039034
Log P
2.0039275
Molar Refractivity
58.4143
Polarizability
21.927053
Polar Surface Area
61.03
Rotatable Bonds
2
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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