Molecule

ID:117292

General Information
Structure
MolImage
Molecular Formula
C₇H₇ClN₂O
Molecular Mass
170.59628
Exact Mass
170.02469053
Charge
0
InChI
InChI=1S/C7H7ClN2O/c8-4-7(11)10-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)
InChIKey
FTVOPJWASFGKBY-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccnc1
Isomeric Smiles
C(=O)(Nc1cnccc1)CCl
Calculated Properties
JChem
Acid pKa
12.185815
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.5023282
LogD (pH = 7.4)
0.5302499
Log P
0.53062755
Molar Refractivity
43.5173
Polarizability
16.183046
Polar Surface Area
41.99
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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