Molecule

ID:75230

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₂O
Molecular Mass
186.63874
Exact Mass
186.05599066
Charge
0
InChI
InChI=1S/C8H10N2O.ClH/c1-6(11)10-8-4-2-3-7(9)5-8;/h2-5H,9H2,1H3,(H,10,11);1H
InChIKey
NALDFXSDXQXFPL-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cccc(c1)N.Cl
Isomeric Smiles
Nc1cc(ccc1)NC(=O)C.Cl
Calculated Properties
JChem
Acid pKa
14.296394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.36871487
LogD (pH = 7.4)
0.38185996
Log P
0.38203022
Molar Refractivity
45.6214
Polarizability
16.34613
Polar Surface Area
55.12
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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