Molecule

ID:16474

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H9ClN2O2/c1-4-7(8)5(2)10(9-4)3-6(11)12/h3H2,1-2H3,(H,11,12)
InChIKey
PSXIFNAQYKUAOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c(c1C)Cl)C
Isomeric Smiles
n1(c(c(c(n1)C)Cl)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3737426
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3778313
LogD (pH = 7.4)
-2.6139205
Log P
0.504207
Molar Refractivity
55.592
Polarizability
16.897078
Polar Surface Area
55.12
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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