Molecule

ID:43980

General Information
Structure
MolImage
Molecular Formula
C₆H₅ClN₂O
Molecular Mass
156.5697
Exact Mass
156.00904047
Charge
0
InChI
InChI=1S/C6H5ClN2O/c7-5-1-4(3-10)6(8)9-2-5/h1-3H,(H2,8,9)
InChIKey
IJLNTKNOWITPHC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Cl)cnc1N
Isomeric Smiles
c1(c(ncc(c1)Cl)N)C=O
Calculated Properties
JChem
Acid pKa
19.922554
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.480481
LogD (pH = 7.4)
1.4875609
Log P
1.487652
Molar Refractivity
40.3038
Polarizability
14.406208
Polar Surface Area
55.98
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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