Molecule

ID:61641

General Information
Structure
MolImage
Molecular Formula
C₈H₅ClN₂O
Molecular Mass
180.5911
Exact Mass
180.00904047
Charge
0
InChI
InChI=1S/C8H5ClN2O/c9-6-1-2-7(11-5-6)8(12)3-4-10/h1-2,5H,3H2
InChIKey
OKGMUQGXZMBDMS-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccc(cn1)Cl
Isomeric Smiles
n1c(C(=O)CC#N)ccc(c1)Cl
Calculated Properties
JChem
Acid pKa
7.6360493
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.2501187
LogD (pH = 7.4)
1.0546777
Log P
1.2532933
Molar Refractivity
44.0601
Polarizability
16.80232
Polar Surface Area
53.75
Rotatable Bonds
2
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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