Molecule
ID:102044
General Information
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-6-1-2-8-10-3-4-11(8)7(6)5-12/h1-5H
InChIKey
TUQXTHHENKSQDX-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(Cl)ccc2n1ccn2
Isomeric Smiles
c1(c(n2c(cc1)ncc2)C=O)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.24599543
LogD (pH = 7.4)
0.95452636
Log P
0.99609756
Molar Refractivity
47.2027
Polarizability
17.119259
Polar Surface Area
34.37
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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