Molecule
ID:23127
General Information
Molecular Formula
C₉H₁₁ClN₂O
Molecular Mass
198.64944
Exact Mass
198.05599066
Charge
0
InChI
InChI=1S/C9H11ClN2O/c1-2-9(13)12-6-3-4-7(10)8(11)5-6/h3-5H,2,11H2,1H3,(H,12,13)
InChIKey
XTYFFONNCYYVOA-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)Nc1ccc(c(c1)N)Cl
Isomeric Smiles
c1(cc(NC(=O)CC)ccc1Cl)N
Calculated Properties
JChem
Acid pKa
14.096875
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6862416
LogD (pH = 7.4)
1.686606
Log P
1.6866107
Molar Refractivity
55.0531
Polarizability
20.074255
Polar Surface Area
55.12
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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