Molecule

ID:90298

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₄O
Molecular Mass
184.5831
Exact Mass
184.01518848
Charge
0
InChI
InChI=1S/C6H5ClN4O/c7-6-9-1-3-5(11-6)8-2-4(12)10-3/h1H,2H2,(H,10,12)(H,8,9,11)
InChIKey
OINQHTVVSZHUSS-UHFFFAOYSA-N
Canonic Smiles
O=C1CNc2c(N1)cnc(n2)Cl
Isomeric Smiles
N1C(=O)CNc2c1cnc(n2)Cl
Calculated Properties
JChem
Acid pKa
11.281479
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.035533905
LogD (pH = 7.4)
-0.035494547
Log P
-0.035439152
Molar Refractivity
47.0321
Polarizability
15.986191
Polar Surface Area
66.91
Rotatable Bonds
0
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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