Molecule

ID:22466

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClN₃O
Molecular Mass
209.63232
Exact Mass
209.03558957
Charge
0
InChI
InChI=1S/C9H8ClN3O/c10-6-2-1-3-7-5(6)4-8(12-7)9(14)13-11/h1-4,12H,11H2,(H,13,14)
InChIKey
ZDDHOJFMLAWOJG-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc2c([nH]1)cccc2Cl
Isomeric Smiles
[nH]1c(cc2c(cccc12)Cl)C(=O)NN
Calculated Properties
JChem
Acid pKa
11.845954
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
1.1491904
LogD (pH = 7.4)
1.1501917
Log P
1.1502182
Molar Refractivity
55.3893
Polarizability
21.672148
Polar Surface Area
70.91
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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