Molecule

ID:86729

General Information
Structure
MolImage
Molecular Formula
C₁₁H₆ClN₅O
Molecular Mass
259.65124
Exact Mass
259.02608752
Charge
0
InChI
InChI=1S/C11H6ClN5O/c12-9-5-7(1-2-15-9)11-16-10(17-18-11)8-6-13-3-4-14-8/h1-6H
InChIKey
XXTDIWIEHWIAGL-UHFFFAOYSA-N
Canonic Smiles
Clc1nccc(c1)c1onc(n1)c1cnccn1
Isomeric Smiles
n1c(c2ccnc(c2)Cl)onc1c1nccnc1
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.7437181
LogD (pH = 7.4)
1.7437184
Log P
1.7437184
Molar Refractivity
86.2102
Polarizability
25.295172
Polar Surface Area
77.59
Rotatable Bonds
2
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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