Molecule

ID:69261

General Information
Structure
MolImage
Molecular Formula
C₉H₇ClN₂O
Molecular Mass
194.61768
Exact Mass
194.02469053
Charge
0
InChI
InChI=1S/C9H7ClN2O/c1-13-8-3-2-7-9(12-8)6(10)4-5-11-7/h2-5H,1H3
InChIKey
OPAVZRJSEDSFMQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(n1)c(Cl)ccn2
Isomeric Smiles
n1c(ccc2nccc(c12)Cl)OC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3394508
LogD (pH = 7.4)
2.3399036
Log P
2.3399093
Molar Refractivity
49.0319
Polarizability
20.458294
Polar Surface Area
35.01
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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