Molecule
ID:124091
General Information
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H9ClN2O2/c1-5-6(7(11)12)4-9-10(5)3-2-8/h4H,2-3H2,1H3,(H,11,12)
InChIKey
JYTUZPJNBZKPHM-UHFFFAOYSA-N
Canonic Smiles
Cc1c(cnn1CCCl)C(=O)O
Isomeric Smiles
c1(c(n(nc1)CCCl)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.276125
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3123512
LogD (pH = 7.4)
-2.5144436
Log P
0.7949562
Molar Refractivity
56.7106
Polarizability
16.807716
Polar Surface Area
55.12
Rotatable Bonds
3
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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