Molecule

ID:31313

General Information
Structure
MolImage
Molecular Formula
C₇H₉ClN₂O₂
Molecular Mass
188.61156
Exact Mass
188.03525522
Charge
0
InChI
InChI=1S/C7H9ClN2O2/c1-5(7(11)12)3-10-4-6(8)2-9-10/h2,4-5H,3H2,1H3,(H,11,12)
InChIKey
KQFNSKFMSFIBEY-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)Cn1cc(cn1)Cl
Isomeric Smiles
n1(ncc(c1)Cl)CC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5184057
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.7141265
LogD (pH = 7.4)
-2.107711
Log P
1.2631329
Molar Refractivity
55.1247
Polarizability
17.042553
Polar Surface Area
55.12
Rotatable Bonds
3
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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