Molecule

ID:11388

General Information
Structure
MolImage
Molecular Formula
C₆H₆ClNO₃
Molecular Mass
175.56974
Exact Mass
175.00362074
Charge
0
InChI
InChI=1S/C6H6ClNO3/c7-5-3-4(11-8-5)1-2-6(9)10/h3H,1-2H2,(H,9,10)
InChIKey
ZGQBVKLPCMHTEI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(no1)Cl
Isomeric Smiles
n1c(cc(o1)CCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.334065
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1420592
LogD (pH = 7.4)
-2.4102368
Log P
1.0084237
Molar Refractivity
39.3062
Polarizability
14.543694
Polar Surface Area
63.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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