Molecule

ID:30531

General Information
Structure
MolImage
Molecular Formula
C₆H₇ClN₂O₂
Molecular Mass
174.58498
Exact Mass
174.01960515
Charge
0
InChI
InChI=1S/C6H7ClN2O2/c1-2-9-3-4(7)5(8-9)6(10)11/h3H,2H2,1H3,(H,10,11)
InChIKey
ABUPYBBLLDSUMF-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(n1)C(=O)O)Cl
Isomeric Smiles
c1(c(cn(n1)CC)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.036429
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.024086
LogD (pH = 7.4)
-2.0647428
Log P
1.4053917
Molar Refractivity
51.399
Polarizability
15.15984
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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