Molecule

ID:63115

General Information
Structure
Molecular Formula
C₉H₇ClN₂O₂
Molecular Mass
210.61708
Exact Mass
210.01960515
Charge
0
InChI
InChI=1S/C9H7ClN2O2/c1-14-8-3-6-5(2-7(8)13)9(10)12-4-11-6/h2-4,13H,1H3
InChIKey
ZBOFUZBKDHGCAF-UHFFFAOYSA-N
Canonic Smiles
COc1cc2ncnc(c2cc1O)Cl
Isomeric Smiles
c12cc(c(cc1c(ncn2)Cl)O)OC
Calculated Properties
JChem
Acid pKa
8.906455
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7878277
LogD (pH = 7.4)
1.7748263
Log P
1.7880478
Molar Refractivity
53.1107
Polarizability
21.120634
Polar Surface Area
55.24
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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