Molecule

ID:42340

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O
Molecular Mass
172.61216
Exact Mass
172.0403406
Charge
0
InChI
InChI=1S/C7H9ClN2O/c1-10(2)5-6(4-9)7(11)3-8/h5H,3H2,1-2H3/b6-5+
InChIKey
DJJKVSPVOUDFGM-AATRIKPKSA-N
Canonic Smiles
ClCC(=O)/C(=C/N(C)C)/C#N
Isomeric Smiles
C(=C\N(C)C)(/C(=O)CCl)\C#N
Calculated Properties
JChem
Acid pKa
15.371273
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.7995091
LogD (pH = 7.4)
0.7998064
Log P
0.7998102
Molar Refractivity
44.3538
Polarizability
16.322556
Polar Surface Area
44.1
Rotatable Bonds
3
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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