Molecule

ID:73338

General Information
Structure
MolImage
Molecular Formula
C₈H₉ClN₂O₂
Molecular Mass
200.62226
Exact Mass
200.03525522
Charge
0
InChI
InChI=1S/C8H9ClN2O2/c1-11(2)6-4-3-5(8(12)13)7(9)10-6/h3-4H,1-2H3,(H,12,13)
InChIKey
KCELKMBUYRXARZ-UHFFFAOYSA-N
Canonic Smiles
CN(c1ccc(c(n1)Cl)C(=O)O)C
Isomeric Smiles
n1c(c(ccc1N(C)C)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.7145433
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.14909731
LogD (pH = 7.4)
-1.3621882
Log P
1.9398795
Molar Refractivity
51.7655
Polarizability
18.626537
Polar Surface Area
53.43
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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